pubchem-mcp-server
Search and retrieve chemical compound data from PubChem via MCP tools and URI-templated resources.
Summary: Query PubChem for compounds, properties, structures, safety, bioactivity, interactions, and assay/entity summaries.
Search compounds by name, SMILES, InChIKey, formula (Hill notation, optional other elements), substructure, superstructure, or 2D Tanimoto similarity (70–100); also list actives for a bioassay AID.
Get compound details by CID (up to 100/call): 27 physicochemical properties, textual descriptions, synonyms, drug-likeness (Lipinski/Veber), and pharmacological classification (FDA, MeSH, ATC).
Fetch 2D structure images (PNG) at 100x100 or 300x300.
Fetch 3D conformers (JSON atoms/bonds or raw V2000 SDF) with conformer alternates and size caps.
Get external cross-references: RegistryID, CAS RN, PubMedID, PatentID, GeneID, ProteinGI, TaxonomyID.
Get GHS safety data (batch up to 25 CIDs): signal word, pictograms, H-codes, P-codes, per-source classifications, per-CID status (ok/not_classified/no_ghs_data/cid_not_found).
Get bioactivity profiles: assay results, targets, activity values (IC50, EC50, Ki), filterable by outcome or molecular target.
Get drug-drug, drug-food, and target interactions (DrugBank, BindingDB, ChEMBL), paged per kind.
Search bioassays by gene symbol, protein name, Gene ID, or UniProt accession.
Get entity summaries for assays, genes, proteins, and taxonomy (up to 10/call).
Access equivalents via resources:
pubchem://compound/{cid}variants (properties, safety, image, xrefs, bioactivity) andpubchem://assay/{aid}.Run anywhere: stdio, local Streamable HTTP, or public hosted endpoint; read-only, idempotent, no API keys.
Provides access to PubChem's chemical information database, enabling searches for chemical compounds by identifier, structure, similarity, and molecular formula. Retrieves compound properties, structural images, substance details, bioassay summaries, and cross-references to external databases including PubMed.
Click on "Deploy Server".
Wait a few minutes for the server to deploy. Once ready, it will show a "Started" state.
In the chat, type
@followed by the MCP server name and your instructions, e.g., "@pubchem-mcp-serversearch for aspirin and get its molecular weight"
That's it! The server will respond to your query, and you can continue using it as needed.
Here is a step-by-step guide with screenshots.
Public Hosted Server: https://pubchem.caseyjhand.com/mcp
Overview
Chemical compound and bioassay data from PubChem's PUG REST and PUG View APIs. Search compounds by identifier, formula, or structure; fetch physicochemical properties, safety data, bioactivity, interactions, cross-references, and 3D structures; find bioassays by biological target. Runs as a stdio process, a local Streamable HTTP server, or the public hosted endpoint above.
Tools
Tool | Description |
| Search for compounds by name, SMILES, InChIKey, formula, substructure, superstructure, or 2D similarity, or list the compounds a bioassay found active. |
| Get physicochemical properties, descriptions, synonyms, drug-likeness, and classification for compounds by CID. |
| Fetch a 2D structure diagram (PNG) for a compound by CID. |
| Fetch a 3D conformer (atomic coordinates and bonds) for a compound by CID, as parsed JSON or raw SDF. |
| Get external database cross-references (PubMed, patents, genes, proteins, etc.). |
| Get GHS hazard classification and safety data for one or more compounds by CID (batch). |
| Get a compound's bioactivity profile: assay results, targets, and activity values; filter by outcome or molecular target. |
| Get drug-drug, drug-food, and chemical-target interactions for a compound by CID. |
| Find bioassays by biological target (gene symbol, protein, Gene ID, UniProt accession). |
| Get summaries for PubChem entities: assays, genes, proteins, taxonomy. |
Resources
Compound and assay records are also exposed as URI-templated resources, backed by the same client methods as the tools; many MCP clients are tool-only and never surface resources.
Resource | Description |
| Core physicochemical properties (JSON). |
| GHS hazard classification (JSON). |
| 2D structure diagram (PNG). |
| External cross-references (JSON). |
| Bioassay activity profile (JSON). |
| BioAssay summary (JSON). |
Related MCP server: Chemspace MCP Server
Capability reference
pubchem_search_compounds tool
Six search strategies: identifier (name/SMILES/InChIKey, 25 looked up per call, the rest returned in
unprocessed), formula (Hill notation, optionalallowOtherElements), substructure/superstructure containment, 2D Tanimoto similarity (threshold 70-100, default 90), or assay (the compounds a bioassay marked active, or withactiveOnly: falseevery compound it tested)Each strategy needs its own fields — identifier:
identifierType+identifiers; formula:formula; substructure/superstructure/similarity:query+queryType; assay:aid— and a missing or blank one is rejected before the upstream callCaps at 200 CIDs per page (default 20; a larger
maxResultsis served at 200 and reported incappedInputs);offsetpages to a ceiling of 10,000 — identifier lookups resolve every match up front so paging is free, assay searches fetch only the requested page, while formula/structure/similarity searches cost more upstream per deep pageAssay mode reports the exact count of active (or tested) compounds as
totalFound, answers an assay with no actives with an empty page and a notice, and fails a nonexistent AID asaid_not_foundOptional
propertieshydration avoids a follow-uppubchem_get_compound_detailscallIdentifier mode reports
unresolvedIdentifiersfor inputs that resolved to no CID — no PubChem match, or a SMILES PubChem cannot interpret — while the rest of the batch still resolves, plus notices when multiple inputs collide on one CIDA query PubChem cannot search on (malformed SMILES or formula, a
*wildcard atom, a CID with no record) fails fast with asearch_query_rejectedhint naming what to fixReports an exact
totalFoundwhen the full match set was observed, or atotalFoundAtLeastfloor when a bounded upstream search saturated
pubchem_get_compound_details tool
Up to 100 CIDs per call, with any past that returned in
unprocessedfor a follow-up call; 27 available properties, defaulting to a core set of 14 (formula, weight, IUPAC name, SMILES forms, InChIKey, XLogP, TPSA, H-bond/rotatable-bond counts, heavy atom count, charge, complexity)Optional textual descriptions, paged via
descriptionOffset/maxDescriptions(default 3, capped at 20 per page) — fetched only for the first 10 CIDs in the batch, remaining CIDs listed inskippedCidsOptional synonyms for every found CID, paged via
synonymOffset/maxSynonyms(default 20, capped at 100 per page)Optional drug-likeness assessment (Lipinski Rule of Five + Veber rules), computed from the returned properties at no extra latency
Optional pharmacological classification (FDA classes/mechanisms, MeSH classes, ATC codes) — same 10-CID fan-out cap as descriptions; each human ATC code carries its WHO name and levels 1-4 (anatomical group down to chemical subgroup)
Per-CID
found: falsedistinguishes a nonexistent CID from a real compound PubChem simply has no data for
pubchem_get_compound_image tool
Single CID;
sizeis"small"(100x100) or"large"(300x300, default)Returns base64-encoded PNG plus width/height
Typed
cid_not_founderror when PubChem has no record for the CID
pubchem_get_compound_3d_structure tool
Single CID;
format="json"(default) returns parsed atoms (element + x/y/z) and bonds,format="sdf"returns the raw V2000 SDF textmaxAtoms/maxBondscap the JSON preview (default 200 each);atomCount/bondCountalways report the full totals, with any capping disclosed via enrichmentincludeRawSdfbypasses the default 500-line cap on the raw SDF textOptional
includeAlternateConformerIdslists conformer IDs beyond the defaultTyped
no_3d_structureerror when PubChem has no computed 3D coordinates (large molecules, mixtures, some salts)
pubchem_get_compound_xrefs tool
Single CID; one or more
xrefTypes— string IDs (RegistryID,RNfor CAS numbers,PatentID) and numeric IDs (PubMedID,GeneID,ProteinGI,TaxonomyID)Paged per type:
maxPerTypecapped at 500 (default 50), with the sameoffsetapplied across every requested typeEach type reports its own
totalAvailableandtruncatedflagPubMedIDcomes highest first, so page one holds the most recently assigned PMIDs;GeneID,ProteinGI, andTaxonomyIDcome numerically ascending; string IDs keep PubChem's orderEmpty-result notice distinguishes "this compound has none of the requested types" from a possibly-mistyped CID
pubchem_get_compound_safety tool
Batch of up to 25 CIDs per call; any past that are returned in
unprocessed, in input order, for a follow-up callReturns GHS signal word, pictograms, hazard statements (H-codes), and precautionary statements (P-codes) merged across sources; the signal word is the most severe any source assigns
classifications[]keeps each source's label whole — EU harmonised, the ECHA C&L aggregate, single-company ECHA notifications, NITE-CMC revisions — with its own signal word, pictograms, H-codes carrying ECHA notifier agreement ("37.7%"), and notification counts;sourcelists only the sources that deposited a classificationPer-CID
status:ok,not_classified(every deposited classification is an ECHA "Not Classified" verdict — notifiers found no GHS hazard),no_ghs_data(compound exists, no deposited classification), orcid_not_found(no PubChem record at all) — kept distinct so a bad CID never reads as "no hazards on file"Precautionary statements carry a
decodedflag — false for codes needing label-specific fill text or outside the decoder table; the code itself is still authoritative
pubchem_get_bioactivity tool
Single CID; filter by
outcomeFilter(active/inactive/all, defaultall) and/ortargetGeneId/targetAccessionA target filter matches every identifier the compound's own assay table ties to it — Gene ID 5742, UniProt P23219 and RefSeq NP_542158 all reach the same COX-1 assays — so the answer doesn't depend on which identifier the caller holds; passing both matches either, and nothing when the table ties them to different targets. Accessions are uppercased before matching (a PDB chain ID is kept as given)
An assay that tests several targets keeps each one's outcome and values apart: the record reports the target the filter matched (else the first), and lists the rest under
otherTargetsCaps at 100 results per page (default 20);
offsetreaches the restReports
totalAssays/activeCount/inactiveCountfor the whole compound (a multi-target assay counts by its first listed target), plusfilteredCount/returnedCountfor the current pageNotices distinguish "no bioactivity data at all" from "the filter excluded everything" from "offset past the end"
pubchem_get_compound_interactions tool
Single CID; one or more
kinds—drug-drug(DrugBank),drug-food,target(binding/activity from BindingDB, ChEMBL, and others); default["drug-drug"]maxEntriesper kind per page (capped at 50, default 10);offsetcounts source records rather than returned entries, capped at 2,147,483,646Each kind pages independently —
paging[]reports per-kindtotalRecords/nextOffset/truncated; the top-levelnextOffsetis populated only when exactly one requested kind still has records leftA kind that fails to retrieve is named in
failedKindswithout failing the kinds that succeededdrug-drugandtargetcome from PubChem's SDQ service, which can refuse automated requests; a refusal (an HTML page, a non-SDQ answer) fails the kind instead of reading as zero records, and the notice says a retry will not help. Per-target activity is also available frompubchem_get_bioactivity.drug-foodcomes from PUG View
pubchem_search_assays tool
Search by
targetType:genesymbol/proteinname(text),geneid(NCBI Gene ID),proteinaccession(UniProt)Caps at 200 AIDs per page (default 50);
offsetpages to the total foundRejects a blank
targetQueryand a non-numericgeneidquery before the upstream callReports
totalFoundacross all pages and distinguishes "no match" from "offset past the end"
pubchem_get_summary tool
entityType:assay(AID),gene(NCBI Gene ID),protein(UniProt accession), ortaxonomy(Tax ID); up to 10 identifiers per callA comma-joined string is split into one identifier per piece, trimmed; pieces past the first 10 are returned in
unprocessed, in input order, for a follow-up call, and more than 1000 pieces in all fails the call astoo_many_identifiersAIDs, Gene IDs, and Tax IDs must be positive integers (
"01000"reads as 1000); any other piece gets aninvalid: truerow and is never sent to PubChem, and the call fails asinvalid_identifieronly when no piece is usablePer-identifier
foundflag; populated fields depend onentityType(taxonomy includes an orderedlineage, gene includessymbol/taxonomy, assay includesmethod, the first 25targetswithtargetCount, tested/active compound counts, andlastDataChange)Notice names invalid identifiers and reports how many were not found and which ID type
entityTypeexpects;cappedInputspoints atunprocessedwhen the cap was reached
pubchem://compound/{cid} resource
Core physicochemical properties (the same default 14-property set as
pubchem_get_compound_details), asapplication/jsonThrows a typed not-found when the CID doesn't exist in PubChem
Use
pubchem_get_compound_detailsto select specific properties or add descriptions, synonyms, drug-likeness, and classification
pubchem://compound/{cid}/safety resource
GHS hazard classification as
application/json, including the per-sourceghs.classificationsand the contributorsourceliststatus(ok/not_classified/no_ghs_data/cid_not_found) is the only signal distinguishing a bad CID from a compound with no deposited classification — a resource read has no notice surface
pubchem://compound/{cid}/image resource
2D structure diagram, 300x300 PNG, returned as a base64 blob
Use
pubchem_get_compound_imagefor the 100x100 size option
pubchem://compound/{cid}/xrefs resource
Focused default set —
RN(CAS),RegistryID,PubMedID— up to 25 IDs per type, asapplication/json; the PubMed IDs are the 25 highest (most recently assigned), highest firstUse
pubchem_get_compound_xrefsfor the full set of xref types, a higher per-type cap, and offset paging
pubchem://compound/{cid}/bioactivity resource
Up to 25 assays as
application/json, plustotalAssays/activeCountfor the whole compound; a multi-target assay lists its further targets underotherTargetsUse
pubchem_get_bioactivityto filter by outcome or target, raise the cap, or page with offset
pubchem://assay/{aid} resource
BioAssay summary as
application/json— name, description, source, protocol, substance countsThrows a typed not-found when the AID doesn't exist
Features
Built on @cyanheads/mcp-ts-core: stdio and Streamable HTTP transports, pluggable auth (none / jwt / oauth), swappable storage (in-memory, filesystem, Supabase, Cloudflare KV/R2/D1), structured logging with optional OpenTelemetry tracing.
PubChem-specific:
Covers PUG REST (search, properties, cross-references, bioactivity), PUG View (textual descriptions, GHS classification, pharmacological classification, drug-food interactions), and SDQ (drug-drug and target interactions) endpoints
Rate-limited client (5 req/s) with automatic request queuing, and one retry on 5xx errors, network failures, attempt timeouts, and unreadable response bodies — after 1 s, or after the
Retry-AfterPubChem sends when it is 30 s or less and fits the call's remaining time (a longer one fails at once)One 50 s budget per tool call or resource read covers every PubChem request it makes — queue waits, each attempt's headers and body, and retry backoffs — so a slow or hung upstream fails the call as
Timeoutbefore an MCP client's default 60 s request timeoutA cancelled tool call or resource read stops its PubChem work — queued requests, in-flight fetches, response bodies still arriving, retry backoffs, and async-search polling — and fails with
RequestCancelledHand-rolled V2000 SDF parser for 3D conformer atoms and bonds; drug-likeness (Lipinski/Veber) computed from already-fetched properties, adding no extra latency
All tools are read-only and idempotent — no API keys required, PubChem's API is freely accessible
Agent-friendly output:
Discriminated output contracts — per-CID
status(ok/not_classified/no_ghs_data/cid_not_found) andfoundflags let callers branch on data instead of matching an error stringGraceful partial failure — batch tools return per-item results alongside
unresolvedIdentifiers,skippedCids, andfailedKindsrather than failing the whole callResponse shaping — truncation disclosure (
truncated,shown/cap,nextOffset) on every capped list; an ID batch or page size past its per-call cap is served up to the cap instead of rejected, with the clamp reported incappedInputsand any unserved IDs inunprocessed; plus atotalFoundAtLeastfloor in place of a count when an upstream search saturatesTyped error reasons — validation and not-found failures declare a
reason(e.g.cid_not_found,missing_identifier_args,invalid_cid_query) with actionable recovery text, not generic messages
Getting started
Public Hosted Instance
A public instance is available at https://pubchem.caseyjhand.com/mcp — no installation required. Point any MCP client at it via Streamable HTTP:
{
"mcpServers": {
"pubchem-mcp-server": {
"type": "streamable-http",
"url": "https://pubchem.caseyjhand.com/mcp"
}
}
}Self-Hosted / Local
Add the following to your MCP client configuration file.
{
"mcpServers": {
"pubchem-mcp-server": {
"type": "stdio",
"command": "bunx",
"args": ["@cyanheads/pubchem-mcp-server@latest"],
"env": {
"MCP_TRANSPORT_TYPE": "stdio"
}
}
}
}Or with npx (no Bun required):
{
"mcpServers": {
"pubchem-mcp-server": {
"type": "stdio",
"command": "npx",
"args": ["-y", "@cyanheads/pubchem-mcp-server@latest"],
"env": {
"MCP_TRANSPORT_TYPE": "stdio"
}
}
}
}Or with Docker:
{
"mcpServers": {
"pubchem-mcp-server": {
"type": "stdio",
"command": "docker",
"args": ["run", "-i", "--rm", "-e", "MCP_TRANSPORT_TYPE=stdio", "ghcr.io/cyanheads/pubchem-mcp-server:latest"]
}
}
}For Streamable HTTP, set the transport and start the server:
MCP_TRANSPORT_TYPE=http MCP_HTTP_PORT=3010 bun run start:http
# Server listens at http://localhost:3010/mcpPrerequisites
Bun v1.4.0 or higher (or Node.js v24+).
No API keys required — PubChem's API is freely accessible.
Installation
Clone the repository:
git clone https://github.com/cyanheads/pubchem-mcp-server.gitNavigate into the directory:
cd pubchem-mcp-serverInstall dependencies:
bun installConfigure environment (optional):
cp .env.example .env
# edit .env to override transport, session mode, storage, or logging defaultsConfiguration
Variable | Description | Default |
| Transport: |
|
| Port for HTTP server. |
|
| Host for HTTP server. |
|
|
|
|
| Auth mode: |
|
| Log level (RFC 5424). |
|
| Storage backend. |
|
| Enable OpenTelemetry. |
|
See .env.example for the full list of optional overrides.
Running the server
Local development
Build and run:
# One-time build bun run rebuild # Run the built server bun run start:stdio # or bun run start:httpRun checks and tests:
bun run devcheck # Lint, format, typecheck, security bun run test # Vitest test suite bun run lint:mcp # Validate MCP definitions against spec
Docker
docker build -t pubchem-mcp-server .
docker run --rm -p 3010:3010 pubchem-mcp-serverThe Dockerfile defaults to HTTP transport, stateless session mode, and logs to /var/log/pubchem-mcp-server. OpenTelemetry peer dependencies are installed by default — build with --build-arg OTEL_ENABLED=false to omit them.
Project structure
Directory | Purpose |
|
|
| Tool definitions ( |
| Resource definitions ( |
| PubChem API client — rate limiting, retry, and response/SDF parsing. |
| Build, clean, devcheck, and tree generation scripts. |
| Unit and integration tests. |
Development guide
See CLAUDE.md for development guidelines and architectural rules. The short version:
Handlers throw, framework catches — no
try/catchin tool logicUse
ctx.logfor request-scoped loggingWrap external API calls: validate the raw PubChem response → normalize to a domain type → return the output schema; never fabricate missing fields
Register new tools and resources in the
index.tsbarrel files
Contributing
Issues are welcome. Run checks before submitting:
bun run devcheck
bun run testLicense
Apache-2.0 — see LICENSE for details.
Available Tools
10 toolspubchem_get_bioactivityGet BioactivityARead-onlyIdempotentInspect
Get a compound's bioactivity profile: which assays tested it, activity outcomes (Active/Inactive/Inconclusive), target identifiers (NCBI Gene ID, UniProt/GenBank accession), and quantitative values (IC50, EC50, Ki, etc.). Filter by outcome and/or a specific molecular target (NCBI Gene ID or protein accession) to focus the profile — e.g. "is this compound active against target T?".
| Name | Required | Description | Default |
|---|---|---|---|
| cid | Yes | PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds. | |
| offset | No | Zero-based index of the first assay to return, applied after the outcome and target filters. Pass the nextOffset from a previous call to read the following page. Default: 0. | |
| maxResults | No | Max assay results to return per page. The per-call cap is 100: a larger value (up to 1000) returns a page of 100 and is reported in cappedInputs. Well-studied compounds have thousands of records; use offset to reach the ones past this page. Default: 20. | |
| targetGeneId | No | Filter to assays against this NCBI Gene ID (1 to 2147483647), including assays recorded only under a protein accession this compound's assay table pairs with the Gene ID (e.g. 5742 also reaches rows carrying only P23219 when another row pairs the two). Obtain Gene IDs from pubchem_search_assays or the targetGeneId field of an unfiltered result here. Combine with outcomeFilter="active" to answer "is this compound active against target T?". | |
| outcomeFilter | No | Filter by activity outcome against each assay's reported target: the target a target filter matched, else the first target the assay lists. For a multi-target assay, outcomes against its other targets (in otherTargets) do not count. "active" keeps assays where that outcome is Active — most useful for understanding biological profile. Default: "all". | all |
| targetAccession | No | Filter to assays against this target protein accession (UniProt/RefSeq/GenBank/PDB chain), e.g. "P35354", including assays recorded only under a Gene ID or another accession this compound's assay table pairs with it. Uppercased before matching; a PDB chain ID (the "A" in "1ZHH_A") is kept as given. With targetGeneId, both must name the same target — when the table ties them to different targets, nothing matches. Obtain accessions from pubchem_search_assays or the targetAccession field of an unfiltered result here. |
Output Schema
| Name | Required | Description |
|---|---|---|
| cap | No | The page size applied: maxResults, or the per-call cap when maxResults exceeds it. |
| cid | No | PubChem Compound ID. |
| error | No | Present when the call failed. Absent on success. |
| shown | No | Assays returned on this page. |
| notice | No | Recovery guidance when the filter yields no results or the compound has no bioactivity data. |
| offset | No | Zero-based index of the first assay returned. |
| results | No | Assay results matching the filter. |
| truncated | No | True when matching assays remain past this page. |
| nextOffset | No | Offset to pass on the next call to continue past this page. Omitted when no further assays match. |
| activeCount | No | Assays whose outcome against their first listed target is "Active", across all assays and before any filter. A multi-target assay counts by its first target only. |
| totalAssays | No | Total unique assays for this compound. |
| cappedInputs | No | Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap. |
| targetFilter | No | Target identifiers matched, when a target filter is set: those passed plus every Gene ID and accession the compound's assay table pairs with them. When the two inputs name different targets, only the two inputs. |
| filteredCount | No | Exact number of assays matching the outcome and target filters, across all pages. |
| inactiveCount | No | Assays whose outcome against their first listed target is "Inactive", across all assays and before any filter. A multi-target assay counts by its first target only. |
| outcomeFilter | No | Outcome filter applied: active, inactive, or all. |
| returnedCount | No | Assays returned on this page. |
TDQS
Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?
Annotations already declare readOnly, idempotent, and openWorld, so the safety profile is covered. The description adds real behavioral context about the shape of the result (which outcomes, which target identifiers, which quantitative metrics appear), helping the agent interpret output without opening the output schema.
Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.
Is the description appropriately sized, front-loaded, and free of redundancy?
Two sentences, front-loaded with what is returned, followed immediately by the filtering capability and its use case. No filler or restatement of the tool name.
Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.
Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?
A read-only, paginated query tool with a full output schema and 100% parameter coverage needs only to convey what it returns and how filters shape the result, both of which the description does. Nothing an agent needs to invoke it correctly is missing.
Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.
Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?
With 100% schema description coverage the baseline is 3, but the description contributes beyond the schema by explaining that outcome and target filters can be combined and what that combination answers. It omits pagination details, but those live in the schema.
Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.
Does the description clearly state what the tool does and how it differs from similar tools?
States a specific verb ('Get') and resource ('a compound's bioactivity profile') and then enumerates exactly what the profile contains: assays, activity outcomes, target identifiers, and quantitative values. This is plainly distinguishable from siblings like get_compound_safety or get_compound_interactions, which would cover different data domains.
Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.
Does the description explain when to use this tool, when not to, or what alternatives exist?
The second sentence tells the agent when and how to narrow the profile ('filter by outcome and/or a specific molecular target') and gives a concrete motivating question ('is this compound active against target T?'). It stops short of naming alternative sibling tools or stating when bioactivity is the wrong choice.
Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.
pubchem_get_compound_3d_structureGet Compound 3D StructureARead-onlyIdempotentInspect
Get a compound's default 3D conformer — atomic coordinates and bonds — for one CID. format="json" (default) returns atoms and bonds parsed into structured fields; format="sdf" returns the raw V2000 SDF text for passthrough to docking, rendering, or conformer tools. Optionally lists alternate conformer IDs. Not every compound has computed 3D coordinates (large molecules, mixtures, and some salts do not).
| Name | Required | Description | Default |
|---|---|---|---|
| cid | Yes | PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds. | |
| format | No | Output format. "json" (default) returns parsed atoms and bonds. "sdf" returns the raw V2000 SDF text for passthrough to other tools. | json |
| maxAtoms | No | Cap the atoms returned in the format="json" preview. atomCount always reports the full total; omitted rows are disclosed via the truncated/shownAtoms enrichment. Defaults to the first 200 atoms. | |
| maxBonds | No | Cap the bonds returned in the format="json" preview. bondCount always reports the full total; omitted rows are disclosed via the truncated/shownBonds enrichment. Defaults to the first 200 bonds. | |
| includeRawSdf | No | For format="sdf", return the complete raw V2000 SDF even when it exceeds the safe line cap. Default false: an SDF longer than 500 lines is line-capped with disclosure. No effect when format="json". | |
| includeAlternateConformerIds | No | List the IDs of additional computed conformers beyond the default. Slower than the default response. Default: false. |
Output Schema
| Name | Required | Description |
|---|---|---|
| cid | No | PubChem Compound ID. |
| sdf | No | Raw V2000 SDF text. Populated when format="sdf". |
| atoms | No | Parsed atoms. Populated when format="json". |
| bonds | No | Parsed bonds. Populated when format="json". |
| error | No | Present when the call failed. Absent on success. |
| notice | No | Guidance naming which lists were capped and how to widen them. |
| atomCap | No | The atom cap applied (explicit maxAtoms or the safe default), when the atom list was capped. |
| bondCap | No | The bond cap applied (explicit maxBonds or the safe default), when the bond list was capped. |
| atomCount | No | Number of atoms in the conformer. |
| bondCount | No | Number of bonds in the conformer. |
| truncated | No | True when the atom list, bond list, or raw SDF was capped below its total. atomCount/bondCount always report the full totals. |
| shownAtoms | No | Atoms returned after the cap, when fewer than atomCount. Raise maxAtoms for more. |
| shownBonds | No | Bonds returned after the cap, when fewer than bondCount. Raise maxBonds for more. |
| conformerId | No | Default (primary) conformer ID. Present when includeAlternateConformerIds is set. |
| shownSdfLines | No | SDF lines returned when format="sdf" and the raw text was line-capped. Set includeRawSdf for the full record. |
| alternateConformerIds | No | Conformer IDs beyond the default. Present when includeAlternateConformerIds is set and alternates exist. |
TDQS
Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?
Annotations cover the safety profile (readOnly, idempotent, openWorld), and the description adds substantial behavior beyond them: the 200-atom/bond default truncation, the 500-line SDF cap, the disclosure enrichment on truncation, and that listing alternate conformers is noticeably slower. It also discloses the negative case where no conformer exists at all.
Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.
Is the description appropriately sized, front-loaded, and free of redundancy?
Three front-loaded sentences that put the core purpose first and the caveats last. Some format explanation duplicates the schema description verbatim, which is mild redundancy, but nothing is wasted or padded.
Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.
Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?
An output schema exists so return-shape explanation is unnecessary; the description instead covers the things an agent needs that structured fields don't convey — truncation defaults, the raw-SDF escape hatch, and the possibility that a valid CID simply has no 3D conformer.
Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.
Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?
Schema coverage is 100%, so the baseline is 3; the description earns above-baseline credit by explaining the semantic split between format=json and format=sdf and by noting that alternate conformer IDs can be listed. It largely mirrors schema text for maxAtoms/maxBonds/includeRawSdf rather than adding new meaning, so it does not reach 5.
Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.
Does the description clearly state what the tool does and how it differs from similar tools?
States a specific verb and resource ('Get a compound's default 3D conformer — atomic coordinates and bonds — for one CID') and distinguishes itself from siblings like pubchem_get_compound_image, _details, and _xrefs by naming exactly what data is returned. An agent can identify this as the coordinate-retrieval tool without opening the schema.
Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.
Does the description explain when to use this tool, when not to, or what alternatives exist?
Gives clear selection guidance between the two modes — json for parsed atoms/bonds, sdf 'for passthrough to docking, rendering, or conformer tools' — and flags the failure case ('Not every compound has computed 3D coordinates (large molecules, mixtures, and some salts do not)'). It stops short of explicitly routing to sibling tools when 3D data is unavailable or when the CID must first be resolved.
Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.
pubchem_get_compound_detailsGet Compound DetailsARead-onlyIdempotentInspect
Get detailed compound information by CID. Returns physicochemical properties (molecular weight, SMILES, InChIKey, XLogP, TPSA, etc.), optionally with a textual description (pharmacology, mechanism, therapeutic use), known synonyms, drug-likeness assessment (Lipinski/Veber rules), and/or pharmacological classification (FDA classes, MeSH classes, ATC codes). Fetches up to 100 CIDs per call; CIDs past that are returned in unprocessed for a follow-up call.
| Name | Required | Description | Default |
|---|---|---|---|
| cids | Yes | PubChem Compound IDs to fetch. The per-call cap is 100: the first 100 are fetched, and any past that (up to 1000 in all) are returned in unprocessed, in input order, and reported in cappedInputs. Resolve from names/SMILES with pubchem_search_compounds. | |
| properties | No | Properties to retrieve. Defaults to a core set: MolecularFormula, MolecularWeight, IUPACName, CanonicalSMILES, IsomericSMILES, InChIKey, XLogP, TPSA, HBondDonorCount, HBondAcceptorCount, RotatableBondCount, HeavyAtomCount, Charge, Complexity. | |
| maxSynonyms | No | Max synonyms returned per compound per page. The per-call cap is 100: a larger value (up to 1000) returns 100 per compound and is reported in cappedInputs. PubChem lists hundreds for common drugs; use synonymOffset to reach the ones past this page. Default: 20. | |
| synonymOffset | No | Zero-based index of the first synonym to return within each compound's synonym list. The same offset is applied to every compound in the batch. Pass the nextSynonymOffset from a previous call to read the following page. Default: 0. | |
| includeSynonyms | No | Fetch known names and synonyms (trade names, systematic names, registry numbers), paged via synonymOffset/maxSynonyms. Fetched for every found CID in the batch. Slower for large CID lists. | |
| maxDescriptions | No | Max number of distinct description entries per compound per page. The per-call cap is 20: a larger value (up to 1000) returns 20 per compound and is reported in cappedInputs. PubChem returns near-duplicate summaries from many depositors; duplicates are collapsed before this cap applies. Default: 3. | |
| descriptionOffset | No | Zero-based index of the first description to return within each compound's description list. The same offset is applied to every compound in the batch. Pass the nextDescriptionOffset from a previous call to read the following page. Default: 0. | |
| includeDescription | No | Include textual descriptions (pharmacology, mechanism, therapeutic use) attributed by source. Well-studied compounds have many overlapping summaries — paged via descriptionOffset/maxDescriptions. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without descriptions and are listed in the response's skippedCids. | |
| includeDrugLikeness | No | Compute drug-likeness assessment: Lipinski Rule of Five (MW, XLogP, HBD, HBA) and Veber rules (TPSA, rotatable bonds). Computed from the returned properties, so it adds no latency. | |
| includeClassification | No | Include pharmacological classification: FDA Established Pharmacologic Classes, mechanisms of action, MeSH classes, and ATC codes. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without classification and are listed in the response's skippedCids. |
Output Schema
| Name | Required | Description |
|---|---|---|
| error | No | Present when the call failed. Absent on success. |
| notice | No | Recovery guidance covering the skipped CIDs, an offset that runs past every compound, and pages that remain. Absent when nothing was skipped or truncated. |
| compounds | No | Compound detail records, one per CID fetched, in input order. CIDs past the per-call cap are in unprocessed instead. |
| truncated | No | True when this response is not the whole picture: a compound has further synonyms or descriptions past this page, CIDs were skipped by the per-call fan-out limit, or CIDs past the per-call cap were left unfetched. Per-compound totals are in compounds[].synonymsTotal / compounds[].descriptionsTotal; the skipped CIDs are in skippedCids, the unfetched ones in unprocessed. |
| skippedCids | No | CIDs found in PubChem whose descriptions and classification were NOT fetched because the batch exceeded the per-call fan-out limit. Their absence from a record means "not requested", not "PubChem has none" — re-request these CIDs in a follow-up call. Present only when CIDs were skipped. |
| unprocessed | No | CIDs past the per-call cap of 100, in input order, not fetched. Pass them in a follow-up call. Omitted when every CID was fetched. |
| cappedInputs | No | Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap. |
| enrichedCids | No | CIDs whose descriptions and classification were fetched. Present only when the batch exceeded the per-call fan-out limit and other CIDs were skipped. |
| synonymOffset | No | Zero-based index of the first synonym returned within each compound's list. Present when includeSynonyms is true. |
| descriptionOffset | No | Zero-based index of the first description returned within each compound's list. Present when includeDescription is true. |
| nextSynonymOffset | No | synonymOffset to pass on the next call to continue past this page. Omitted when no compound in the batch has further synonyms. |
| nextDescriptionOffset | No | descriptionOffset to pass on the next call to continue past this page. Omitted when no compound in the batch has further descriptions. |
TDQS
Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?
Annotations already declare read-only, idempotent, open-world behavior, so the bar is lower. The description adds valuable non-obvious constraints: the 100-CID fetch cap with overflow in 'unprocessed', and the description/classification fetch limited to the first 10 CIDs with the rest in skippedCids.
Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.
Is the description appropriately sized, front-loaded, and free of redundancy?
Front-loads the CID-based purpose, then condenses the optional payloads and the cap behavior. Dense but every clause carries information; the only mild bloat is the trailing cap sentence which partially duplicates the schema.
Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.
Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?
Covers purpose, payloads, and cap/pagination behavior, and an output schema exists so return values need not be described. For a 10-parameter tool with rich schema, this is largely complete, though explicit sibling routing is absent.
Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.
Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?
Schema description coverage is 100%, so the schema fully documents parameters and baseline is 3. The description restates the core option groups but adds no syntax or meaning beyond what the schema provides.
Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.
Does the description clearly state what the tool does and how it differs from similar tools?
States a specific verb and resource ('Get detailed compound information by CID') and enumerates the returned data categories (physicochemical properties, descriptions, synonyms, drug-likeness, classification), clearly distinguishing it from siblings like pubchem_get_compound_safety or pubchem_get_compound_xrefs.
Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.
Does the description explain when to use this tool, when not to, or what alternatives exist?
Implies when to use it by listing the payload categories, and the schema points agents to pubchem_search_compounds for name/SMILES resolution. However, the description itself never explicitly states when to prefer this over siblings such as pubchem_get_summary.
Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.
pubchem_get_compound_imageGet Compound ImageARead-onlyIdempotentInspect
Fetch a 2D structure diagram (PNG image) for a compound by CID.
| Name | Required | Description | Default |
|---|---|---|---|
| cid | Yes | PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds. | |
| size | No | Image size: "small" (100x100) or "large" (300x300). Default: "large". | large |
Output Schema
| Name | Required | Description |
|---|---|---|
| cid | No | PubChem Compound ID. |
| error | No | Present when the call failed. Absent on success. |
| width | No | Image width in pixels. |
| height | No | Image height in pixels. |
| mimeType | No | MIME type — always "image/png". |
| imageBase64 | No | Base64-encoded PNG image data. |
TDQS
Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?
Annotations already declare readOnlyHint, idempotentHint, and openWorldHint, so the safety profile is covered. The description adds the output format (PNG image), which is genuinely useful context, but says nothing about image availability failures, rate limits, or what happens for compounds lacking a depiction.
Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.
Is the description appropriately sized, front-loaded, and free of redundancy?
A single sentence with zero filler; the resource, format, and lookup key are all front-loaded.
Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.
Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?
For a simple two-parameter image fetch with an output schema and full safety annotations, the description covers what the tool returns well enough to call correctly. The only real gap is the absence of usage guidance relative to sibling compound tools.
Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.
Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?
Schema description coverage is 100%: both cid and size are fully documented in the schema, including the size enum values and the default. The description adds no parameter meaning beyond that, so the baseline 3 applies.
Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.
Does the description clearly state what the tool does and how it differs from similar tools?
States a specific verb plus resource ('Fetch a 2D structure diagram') and pins down output format (PNG) and lookup key (CID). The '2D' qualifier implicitly distinguishes it from the sibling pubchem_get_compound_3d_structure, so an agent can route between the two without opening either schema.
Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.
Does the description explain when to use this tool, when not to, or what alternatives exist?
The description offers no when-to-use guidance, no exclusions, and never names an alternative tool. The one routing hint that exists ('Resolve from name/SMILES with pubchem_search_compounds') is present only in the schema's cid description, not in the tool description itself.
Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.
pubchem_get_compound_interactionsGet Compound InteractionsARead-onlyIdempotentInspect
Get a compound's interaction data: drug-drug interactions (DrugBank), drug-food interactions, and chemical-target interactions (binding/activity from BindingDB, ChEMBL, and others). Each entry carries its originating source. Results are paged per kind, with the source-record total and the next offset reported for each. Richest for approved drugs; many compounds have no deposited interaction records. Drug-drug and target interactions come from PubChem's SDQ service, which can refuse automated requests — a refused kind is reported in failedKinds while the others still return; per-target activity is also available from pubchem_get_bioactivity.
| Name | Required | Description | Default |
|---|---|---|---|
| cid | Yes | PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds. | |
| kinds | No | Interaction kinds to fetch. "drug-drug" (interactions with other drugs), "drug-food" (dietary interactions), "target" (binding/activity against molecular targets). "drug-drug" and "target" come from PubChem's SDQ service, which can refuse automated requests; "drug-food" comes from PUG View. Per-target activity is also available from pubchem_get_bioactivity. Default: ["drug-drug"]. | |
| offset | No | Zero-based start position within each requested kind, counted in source records rather than returned entries. The same offset applies to every kind in the call, and the kinds advance at different rates — when paging past the first page, request one kind per call and pass that kind's nextOffset. Default: 0. | |
| maxEntries | No | Max entries per kind per page. The per-call cap is 50: a larger value (up to 1000) reads a page of 50 per kind and is reported in cappedInputs. Well-studied drugs have a long tail of interactions; use offset to reach the ones past this page. Default: 10. |
Output Schema
| Name | Required | Description |
|---|---|---|
| cid | No | PubChem Compound ID. |
| error | No | Present when the call failed. Absent on success. |
| notice | No | Guidance when a kind failed, when no interaction data was found, when the offset runs past every requested kind, or when further pages remain. Absent when this page is complete and every kind resolved. |
| offset | No | Zero-based start position read within each requested kind. |
| paging | No | Per-kind page position, one entry per requested kind that was retrieved. A kind listed in failedKinds is absent — its position is unknown, not exhausted. |
| entries | No | Interaction entries across the requested kinds. |
| truncated | No | True when at least one requested kind has source records remaining past this page. Which kinds, and how many records each holds, is in paging[].truncated / paging[].totalRecords. |
| nextOffset | No | Offset to pass on the next call, reported when exactly one requested kind has records remaining. Omitted when none do, and when several do — those advance to different positions, so read paging[].nextOffset instead. |
| failedKinds | No | Interaction kinds that could not be retrieved (comma-separated). The returned entries cover the kinds that succeeded. The notice says, per failed kind, whether a retry can help: a timeout or upstream error can clear, while a refusal from PubChem's SDQ service (drug-drug, target) does not. |
| cappedInputs | No | Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap. |
| returnedCount | No | Total interaction entries returned across all kinds. |
| requestedKinds | No | Interaction kinds requested (comma-separated). |
TDQS
Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?
Discloses behavior well beyond the safety annotations: per-kind paging, per-kind record totals and nextOffset, SDQ refusal handling via failedKinds with partial success, and the data-richness caveat ('richest for approved drugs; many compounds have no deposited records'). This is exactly the operational context annotations cannot convey.
Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.
Is the description appropriately sized, front-loaded, and free of redundancy?
Dense but front-loaded: purpose first, then sources, paging, caveats, and the alternative. Every sentence carries operational information, though the description is long and packs several distinct concerns without explicit separation.
Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.
Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?
For a multi-kind, paged, partially-failing external query with an output schema, it covers purpose, routing, partial-failure semantics, and paging limits. Nothing an agent needs to call it correctly is missing.
Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.
Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?
Schema coverage is 100%, so the baseline is 3. The description still adds value by explaining the paging model (per-kind offsets, kinds advancing at different rates, capping at 50 with cappedInputs), which reinforces the non-obvious maxEntries/offset interaction described in the schema.
Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.
Does the description clearly state what the tool does and how it differs from similar tools?
Specific verb+resource ('Get a compound's interaction data') with the three kinds enumerated and their distinctive sources named. It clearly distinguishes itself from siblings by scope (interactions vs. bioactivity vs. details) and even names the sibling that overlaps on target activity.
Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.
Does the description explain when to use this tool, when not to, or what alternatives exist?
Explicit routing is given for the target-activity alternative ('per-target activity is also available from pubchem_get_bioactivity') and the CID source tool is named in the schema. It stops short of stating when not to use this tool overall or which kinds to prefer, leaving some selection to the agent.
Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.
pubchem_get_compound_safetyGet Compound SafetyARead-onlyIdempotentInspect
Get GHS (Globally Harmonized System) hazard classification and safety data for one or more compounds by CID. Returns signal word, pictograms, hazard statements (H-codes), and precautionary statements (P-codes) per compound, merged across sources, plus each source's own classification — its signal word, pictograms, H-codes with ECHA notifier agreement percentages, and notification counts — since sources often disagree. Reports ECHA "Not Classified" verdicts as their own status.
| Name | Required | Description | Default |
|---|---|---|---|
| cids | Yes | PubChem Compound IDs to fetch safety data for. The per-call cap is 25: the first 25 are looked up, and any past that (up to 1000 in all) are returned in unprocessed, in input order, and reported in cappedInputs. Resolve from names/SMILES with pubchem_search_compounds. |
Output Schema
| Name | Required | Description |
|---|---|---|
| error | No | Present when the call failed. Absent on success. |
| notice | No | Guidance when one or more CIDs returned no hazard classification, listing the unrecognized CIDs to verify, the CIDs that exist but carry no deposited classification, and the CIDs whose only classifications are "Not Classified" verdicts, each separately. |
| results | No | Safety results, one per CID looked up (input order preserved). CIDs past the per-call cap are in unprocessed instead. |
| unprocessed | No | CIDs past the per-call cap of 25, in input order, not looked up. Pass them in a follow-up call. Omitted when every CID was looked up. |
| cappedInputs | No | Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap. |
| withDataCount | No | CIDs with a GHS classification on file (status "ok" or "not_classified"). |
| requestedCount | No | CIDs requested, including any past the per-call cap left in unprocessed. |
TDQS
Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?
Annotations already establish the read-only/idempotent safety profile, but the description goes well beyond them: data is merged across sources, per-source classifications are returned alongside the merge because sources often disagree, ECHA notifier agreement percentages and notification counts are included, and ECHA "Not Classified" verdicts are surfaced as a distinct status. This is unusually rich behavioral disclosure for a read tool.
Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.
Is the description appropriately sized, front-loaded, and free of redundancy?
Front-loaded with the core purpose, then layered with return-shape and source-disagreement detail; every clause carries information. The second sentence is dense and runs long, but nothing is redundant.
Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.
Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?
An output schema exists so return values needn't be explained, yet the description still characterizes the return shape and the cross-source merge semantics that an agent must anticipate. Combined with annotations covering safety and the fully-documented parameter, nothing needed for correct invocation is missing.
Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.
Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?
Schema description coverage is 100% and the single cids parameter is fully documented there, including the 25-per-call cap and cappedInputs reporting. The description only adds the 'one or more compounds' batch framing, so it neither adds much nor leaves gaps.
Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.
Does the description clearly state what the tool does and how it differs from similar tools?
States a specific verb and resource — retrieve GHS hazard classification and safety data for compounds by CID — and enumerates the payload (signal word, pictograms, H-codes, P-codes). This clearly separates it from sibling tools like get_compound_details, get_compound_xrefs, or get_compound_image.
Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.
Does the description explain when to use this tool, when not to, or what alternatives exist?
Gives clear context for invocation: compounds are keyed by CID, and names/SMILES must first be resolved with pubchem_search_compounds. It does not, however, state when to prefer this over pubchem_get_compound_details or what it excludes, so it stops short of explicit when/when-not guidance.
Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.
pubchem_get_compound_xrefsGet Compound Cross-ReferencesARead-onlyIdempotentInspect
Get external database cross-references for a compound: PubMed citations, patent IDs, gene/protein associations, registry numbers, and taxonomy IDs. Results are paged per type — capped at maxPerType with the total count reported; reach the IDs past a page with offset. PubMed IDs come highest (most recently assigned) first and the other numeric types in ascending order; string IDs keep PubChem's order.
| Name | Required | Description | Default |
|---|---|---|---|
| cid | Yes | PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds. | |
| offset | No | Zero-based index of the first ID to return within each xref type. The same offset is applied to every requested type. Pass the nextOffset from a previous call to read the following page. Default: 0. | |
| xrefTypes | Yes | Cross-reference types to retrieve. String IDs: RegistryID (DSSTox/EPA registry numbers), RN (CAS numbers), PatentID. Numeric IDs: PubMedID, GeneID (NCBI Gene), ProteinGI (legacy NCBI Protein GI), TaxonomyID. | |
| maxPerType | No | Max IDs to return per xref type per page. The per-call cap is 500: a larger value (up to 1000) returns 500 per type and is reported in cappedInputs. A compound may have thousands of PubMed references; use offset to reach the ones past this page. Total count always reported. Default: 50. |
Output Schema
| Name | Required | Description |
|---|---|---|
| cid | No | PubChem Compound ID. |
| error | No | Present when the call failed. Absent on success. |
| xrefs | No | Cross-references grouped by type. |
| notice | No | Recovery guidance when every requested xref type returned zero IDs, when the offset runs past every type, or when further pages remain. Absent when this page is complete and non-empty. |
| offset | No | Zero-based index of the first ID returned within each type. |
| truncated | No | True when at least one requested type has IDs remaining past this page. Which types, and how many IDs each holds in total, is in xrefs[].truncated / xrefs[].totalAvailable. |
| nextOffset | No | Offset to pass on the next call to continue past this page. Omitted when no requested type has further IDs. |
| cappedInputs | No | Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap. |
TDQS
Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?
Annotations only cover the safe-read profile (readOnly, idempotent, openWorld), and the description adds substantial behavior beyond that: the per-call cap of 500 with overflow surfaced in cappedInputs, that the total count is always reported, and the ordering rules for each ID class (PubMed newest-first, other numerics ascending, string IDs in PubChem order). These are exactly the non-obvious traits an agent needs.
Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.
Is the description appropriately sized, front-loaded, and free of redundancy?
Purpose is front-loaded in the opening clause, and the two following sentences pack paging and ordering rules with little waste. It is dense and mixes parameter mechanics with ordering semantics in one breath, which slightly taxes readability but does not waste words.
Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.
Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?
An output schema exists, so return structure needn't be restated, and the description is complete on paging, caps, and ordering — the aspects an agent would otherwise get wrong. It omits error behavior (e.g., invalid CID) and rate-limit context, which is a minor but real gap for a network-backed tool.
Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.
Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?
With 100% schema coverage the baseline is 3, but the description contributes meaning the schema lacks — the same offset being applied to every requested type, the 500-per-type cap outcome for larger maxPerType values, and the per-type sort order. It adds real interpretation value over the raw schema text.
Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.
Does the description clearly state what the tool does and how it differs from similar tools?
States a specific verb and resource ('Get external database cross-references for a compound') and enumerates the exact content categories returned (PubMed, patents, gene/protein, registry, taxonomy). This scoping cleanly separates it from siblings like pubchem_get_compound_details, pubchem_get_bioactivity, and pubchem_get_compound_interactions without needing to name them.
Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.
Does the description explain when to use this tool, when not to, or what alternatives exist?
Gives real operational guidance on pagination ('reach the IDs past a page with offset', use nextOffset) and on adjusting maxPerType, so the agent knows how to drive it. However, it never states when to choose this tool over pubchem_get_compound_details or pubchem_get_bioactivity, and offers no when-not guidance.
Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.
pubchem_get_summaryGet Entity SummaryARead-onlyIdempotentInspect
Get descriptive summaries for PubChem entities by ID. Supports assays (AID), genes (Gene ID), proteins (UniProt accession), and taxonomy (Tax ID). Up to 10 per call; identifiers past that are returned in unprocessed for a follow-up call.
| Name | Required | Description | Default |
|---|---|---|---|
| entityType | Yes | Entity type. Determines ID format and returned fields. | |
| identifiers | Yes | Entity identifiers. A comma-joined string is split into one identifier per piece, with whitespace trimmed. The per-call cap is 10 pieces: the first 10 are looked up, and any past that are returned in unprocessed, in input order, and reported in cappedInputs. More than 1000 pieces in all fails the call. ID form depends on entityType: - assay: AID, a positive integer, e.g. ["1000"] - gene: NCBI Gene ID, a positive integer, e.g. ["1956"] - protein: UniProt accession, e.g. ["P00533"] - taxonomy: NCBI Taxonomy ID, a positive integer, e.g. ["9606"] For assay, gene, and taxonomy, a piece that is not a positive integer written in digits is marked invalid and not looked up. |
Output Schema
| Name | Required | Description |
|---|---|---|
| error | No | Present when the call failed. Absent on success. |
| notice | No | Recovery guidance when identifiers were invalid or not found. |
| summaries | No | Summary results, one per identifier piece looked up, in input order. |
| entityType | No | Entity type queried. |
| foundCount | No | Identifiers resolved to a summary. |
| unprocessed | No | Identifier pieces past the per-call cap of 10, in input order, not looked up. Pass them in a follow-up call. Omitted when every piece was served. |
| cappedInputs | No | Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap. |
| requestedCount | No | Identifier pieces requested, counted after comma splitting. |
TDQS
Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?
Annotations already declare readOnly, idempotent, and openWorld, so the safety profile is covered. The description's cap/truncation behavior is genuinely useful context, but it largely restates what the input schema already documents (the 10-piece cap, unprocessed, cappedInputs).
Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.
Is the description appropriately sized, front-loaded, and free of redundancy?
Three compact sentences, with the core action front-loaded before the entity-type list and the cap caveat. Slight overlap with schema details on the cap keeps it from a perfect score.
Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.
Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?
Given an output schema exists, return values need no explanation, and the description covers entity scope plus the batching limit. It is complete enough to call correctly, missing only routing guidance relative to the compound-focused siblings.
Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.
Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?
Schema description coverage is 100% and the schema already details both parameters, including ID formats per entityType and the comma-splitting/cap rules. The description adds no parameter meaning beyond the schema, so the baseline 3 applies.
Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.
Does the description clearly state what the tool does and how it differs from similar tools?
States a specific verb and resource ("Get descriptive summaries for PubChem entities by ID") and enumerates the entity types it covers, which distinguishes it from the compound-centric siblings. It does not name a specific sibling tool, but the entity-type scope makes its role clear.
Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.
Does the description explain when to use this tool, when not to, or what alternatives exist?
Usage is implied by the entity types listed, so an agent can infer when it applies, but there is no explicit when-to-use/when-not guidance or named alternative among the many pubchem_* siblings. The 10-per-call cap is the only operational constraint mentioned.
Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.
pubchem_search_assaysSearch AssaysARead-onlyIdempotentInspect
Find PubChem bioassays associated with a biological target. Search by gene symbol (e.g. "EGFR"), protein name, NCBI Gene ID, or UniProt accession. Returns a page of assay IDs (AIDs) — page past maxResults with offset — which can be explored further with pubchem_get_summary.
| Name | Required | Description | Default |
|---|---|---|---|
| offset | No | Zero-based index of the first AID to return. Pass the nextOffset from a previous call to read the following page. Default: 0. | |
| maxResults | No | Max AIDs to return per page. The per-call cap is 200: a larger value (up to 1000) returns a page of 200 and is reported in cappedInputs. Popular targets may have thousands of assays; use offset to reach the ones past this page. Default: 50. | |
| targetType | Yes | Target identifier type. "genesymbol" and "proteinname" accept text names. "geneid" accepts NCBI Gene IDs. "proteinaccession" accepts UniProt accessions. | |
| targetQuery | Yes | Target identifier. Examples: "EGFR" (genesymbol), "Epidermal growth factor receptor" (proteinname), "1956" (geneid), "P00533" (proteinaccession; uppercased before lookup, except a PDB chain ID such as the "A" in "1ZHH_A", which is kept as given). |
Output Schema
| Name | Required | Description |
|---|---|---|
| cap | No | The page size applied: maxResults, or the per-call cap when maxResults exceeds it. |
| aids | No | PubChem Assay IDs. |
| error | No | Present when the call failed. Absent on success. |
| shown | No | AIDs returned on this page. |
| notice | No | Recovery guidance when no assays matched, when the offset runs past the result set, or when further pages remain. Absent when this page is complete and non-empty. |
| offset | No | Zero-based index of the first AID returned. |
| truncated | No | True when matching AIDs remain past this page. |
| nextOffset | No | Offset to pass on the next call to continue past this page. Omitted when no further AIDs match. |
| targetType | No | Target identifier type used: genesymbol, proteinname, geneid, or proteinaccession. |
| totalFound | No | Total AIDs found for this target, across all pages. |
| targetQuery | No | Target identifier searched. |
| cappedInputs | No | Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap. |
TDQS
Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?
Annotations already declare readOnlyHint, idempotentHint and openWorldHint, so the safety and repeatability profile is covered. The description adds the result granularity ('a page of assay IDs (AIDs)') and the pagination mental model, but that pagination detail is largely duplicated in the schema descriptions rather than adding new behavior such as rate limits or capping semantics.
Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.
Is the description appropriately sized, front-loaded, and free of redundancy?
Three tight sentences: purpose first, accepted inputs second, output/pagination/next-step last. No filler, and the most decision-relevant information leads.
Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.
Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?
An output schema exists and annotations cover the safety profile, so the description only needs to establish search scope, input forms, and pagination behavior plus the downstream tool — all present. Nothing an agent needs to invoke this correctly is missing.
Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.
Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?
Schema description coverage is 100%, so every parameter including targetType, targetQuery, offset and maxResults is already documented. The description's examples ('EGFR', '1956', 'P00533') mirror the schema's own examples, so it adds little semantic meaning beyond what the structured fields provide.
Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.
Does the description clearly state what the tool does and how it differs from similar tools?
States a specific verb and resource ('Find PubChem bioassays associated with a biological target') and immediately scopes the input domain (gene symbol, protein name, Gene ID, UniProt accession), which clearly separates it from pubchem_search_compounds. An agent can identify the tool's function without opening the schema.
Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.
Does the description explain when to use this tool, when not to, or what alternatives exist?
Gives concrete accepted identifier forms with examples and names the natural follow-up tool ('explored further with pubchem_get_summary'), providing clear usage context. It stops short of explicit when-not-to-use guidance or naming the sibling that handles a different target type.
Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.
pubchem_search_compoundsSearch CompoundsARead-onlyIdempotentInspect
Search PubChem for chemical compounds by identifier (name, SMILES, or InChIKey, up to 25 per call), molecular formula in Hill notation, substructure or superstructure containment, 2D Tanimoto similarity, or the compounds a bioassay (AID) found active or tested. Returns a page of CIDs — reach matches past maxResults with offset. Optionally hydrate results with properties to avoid a follow-up pubchem_get_compound_details call.
| Name | Required | Description | Default |
|---|---|---|---|
| aid | No | Required for assay search. PubChem Assay ID (AID) whose compounds to list, from 1 to 2147483647, e.g. 1000. Find AIDs for a biological target with pubchem_search_assays. | |
| query | No | Required for substructure/superstructure/similarity searches. A SMILES string (e.g. "CC(=O)O") or PubChem CID as a string from 1 to 2147483647 (e.g. "2244"). | |
| offset | No | Zero-based index of the first CID to return. Pass the nextOffset from a previous call to read the following page. Identifier lookups resolve every match up front, so paging them is free, and assay searches fetch only the requested page; formula, substructure, superstructure, and similarity searches have to ask PubChem for offset + maxResults records to reach a page, so deep pages cost progressively more upstream — hence the 10000 ceiling. Default: 0. | |
| formula | No | Required for formula search. Molecular formula in Hill notation (e.g. "C6H12O6", "CaH2O2"). | |
| queryType | No | Required for structure/similarity searches. Format of the query: "smiles" or "cid". | |
| threshold | No | Similarity search only. Minimum Tanimoto similarity (70-100). 90+ for close analogs, 70-80 for scaffold hops. Default: 90. | |
| activeOnly | No | Assay search only. When true (default), lists only the compounds the assay marked active; false lists every compound it tested. | |
| maxResults | No | Maximum CIDs to return per page. The per-call cap is 200: a larger value (up to 1000) returns a page of 200 and is reported in cappedInputs. Use offset to reach matches past this page. Default: 20. | |
| properties | No | Optional: fetch these properties for each result, avoiding a follow-up details call. E.g. ["MolecularFormula", "MolecularWeight", "CanonicalSMILES"]. | |
| searchType | Yes | Search strategy; each mode needs its own fields. "identifier": name/SMILES/InChIKey lookup — requires identifierType and identifiers. "formula": molecular formula — requires formula. "substructure": find compounds containing the query as a substructure. "superstructure": find compounds that are themselves substructures of the query. "similarity": 2D Tanimoto similarity to the query. substructure, superstructure, and similarity require query and queryType. "assay": compounds tested in a PubChem bioassay — requires aid; activeOnly (default true) keeps only the compounds the assay marked active. | |
| identifiers | No | Required for identifier search. Array of identifiers to resolve. The per-call cap is 25: the first 25 are looked up, and any past that (up to 1000 in all) are returned in unprocessed, in input order, and reported in cappedInputs. Examples: ["aspirin", "ibuprofen"] for name, ["CC(=O)OC1=CC=CC=C1C(=O)O"] for SMILES, ["BSYNRYMUTXBXSQ-UHFFFAOYSA-N"] for inchikey (27-char block format; uppercased before lookup, any case accepted). | |
| identifierType | No | Required for identifier search. Type of chemical identifier: "name", "smiles", or "inchikey". | |
| allowOtherElements | No | Formula search only. When true, includes compounds with additional elements beyond the formula. |
Output Schema
| Name | Required | Description |
|---|---|---|
| cap | No | The page size applied: maxResults, or the per-call cap when maxResults exceeds it. |
| error | No | Present when the call failed. Absent on success. |
| shown | No | CIDs returned on this page. |
| notice | No | Recovery guidance when no compounds matched (for an assay search, when the assay recorded none of the requested kind), when the offset runs past the matches observed, when identifiers had no match or could not be interpreted, when identifiers collided on one CID, or when further pages remain. Absent when this page is complete and every identifier resolved to its own CID. |
| offset | No | Zero-based index of the first CID returned. |
| results | No | Matching compounds. |
| truncated | No | True when matching CIDs remain past this page. |
| activeOnly | No | Assay search only: true when the list holds only the compounds the assay marked active, false when it holds every compound tested. |
| nextOffset | No | Offset to pass on the next call to continue past this page. Omitted when no further matches remain. |
| searchType | No | Search strategy used: identifier, formula, substructure, superstructure, similarity, or assay. |
| totalFound | No | Exact number of matching CIDs across all pages. Omitted when a formula, substructure, superstructure, or similarity search saturated the records it requested — PubChem returns no match count for those, so totalFoundAtLeast reports a floor instead. |
| unprocessed | No | Identifier-mode only: identifiers past the per-call cap of 25, in input order, not looked up. Pass them in a follow-up call. Omitted when every identifier was looked up. |
| cappedInputs | No | Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap. |
| totalFoundAtLeast | No | Lower bound on matching CIDs, reported in place of totalFound when the exact count is unavailable. At least this many match, and the true total may be higher; page further with offset to observe more. |
| unresolvedIdentifiers | No | Identifier-mode only: input identifiers that resolved to no CID — PubChem had no match, or could not interpret the input as identifierType (the notice says which). Omitted when every identifier resolved and for non-identifier searches. |
TDQS
Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?
Annotations already cover safety (readOnlyHint, idempotentHint, openWorldHint), so the description earns credit for adding operational behavior: results are a page of CIDs, deep paging costs more upstream, and per-call caps exist. It doesn't disclose rate limits or failure modes in detail, but the paging/cap semantics are valuable beyond the annotations.
Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.
Is the description appropriately sized, front-loaded, and free of redundancy?
Two dense sentences, front-loaded with the search strategies before the return/paging and hydration notes. Every clause carries information, though the second sentence packs three distinct ideas (return shape, paging, hydration) that could be split for faster scanning.
Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.
Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?
With an output schema present, return values need not be explained, and the description still covers paging, the CID-per-page shape, and property hydration. For a six-mode search tool with a rich schema, nothing an agent needs to call it correctly is missing.
Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.
Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?
Schema coverage is 100%, so the schema already documents all 13 parameters and the baseline is 3. The description still adds meaning the schema text lacks at a glance — the 25-identifier per-call cap, Hill notation for formulas, and Tanimoto similarity framing — pushing it slightly above baseline.
Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.
Does the description clearly state what the tool does and how it differs from similar tools?
The description names a specific verb and resource (search PubChem for chemical compounds) and enumerates every supported strategy — identifier, formula, substructure/superstructure, Tanimoto similarity, and assay — so an agent knows exactly what the tool covers. It also signals the boundary with the details tool by offering property hydration.
Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.
Does the description explain when to use this tool, when not to, or what alternatives exist?
It gives clear context: use the offset field to page past maxResults, and add properties if you want to avoid a follow-up pubchem_get_compound_details call. It does not, however, state exclusions or route clearly between modes beyond the field mapping (e.g., when to prefer pubchem_search_assays over assay search here), so it stops short of explicit when-not guidance.
Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.
Tool Schema Changelog
Recent tool additions, removals, and schema changes observed during successful MCP inspections.
10 tool updates
v0.7.0- Changed
pubchem_get_bioactivity17 fields changed- changed
Input schema / properties / cid / maximumPrevious value: -9007199254740991New value: +2147483647 - changed
Input schema / properties / maxResults / descriptionPrevious value: -"Max assay results to return per page (1-100). Well-studied compounds have thousands of records; use offset to reach the ones past this page. Default: 20."New value: +"Max assay results to return per page. The per-call cap is 100: a larger value (up to 1000) returns a page of 100 and is reported in cappedInputs. Well-studied compounds have thousands of records; use offset to reach the ones past this page. Default: 20." - changed
Input schema / properties / maxResults / maximumPrevious value: -100New value: +1000 - changed
Input schema / properties / outcomeFilter / descriptionPrevious value: -"Filter by activity outcome. \"active\" shows only assays where the compound showed activity — most useful for understanding biological profile. Default: \"all\"."New value: +"Filter by activity outcome against each assay's reported target: the target a target filter matched, else the first target the assay lists. For a multi-target assay, outcomes against its other targets (in otherTargets) do not count. \"active\" keeps assays where that outcome is Active — most useful for understanding biological profile. Default: \"all\"." - changed
Input schema / properties / targetAccession / descriptionPrevious value: -"Filter to assays against this target protein accession (UniProt/GenBank), e.g. \"P35354\". Obtain accessions from pubchem_search_assays or the targetAccession field of an unfiltered result here."New value: +"Filter to assays against this target protein accession (UniProt/RefSeq/GenBank/PDB chain), e.g. \"P35354\", including assays recorded only under a Gene ID or another accession this compound's assay table pairs with it. Uppercased before matching; a PDB chain ID (the \"A\" in \"1ZHH_A\") is kept as given. With targetGeneId, both must name the same target — when the table ties them to different targets, nothing matches. Obtain accessions from pubchem_search_assays or the targetAccession field of an unfiltered result here." - changed
Input schema / properties / targetGeneId / descriptionPrevious value: -"Filter to assays against this NCBI Gene ID. Obtain Gene IDs from pubchem_search_assays or the targetGeneId field of an unfiltered result here. Combine with outcomeFilter=\"active\" to answer \"is this compound active against target T?\"."New value: +"Filter to assays against this NCBI Gene ID (1 to 2147483647), including assays recorded only under a protein accession this compound's assay table pairs with the Gene ID (e.g. 5742 also reaches rows carrying only P23219 when another row pairs the two). Obtain Gene IDs from pubchem_search_assays or the targetGeneId field of an unfiltered result here. Combine with outcomeFilter=\"active\" to answer \"is this compound active against target T?\"." - changed
Input schema / properties / targetGeneId / maximumPrevious value: -9007199254740991New value: +2147483647 - changed
Output schema / properties / activeCount / descriptionPrevious value: -"Assays with \"Active\" outcome."New value: +"Assays whose outcome against their first listed target is \"Active\", across all assays and before any filter. A multi-target assay counts by its first target only." - changed
Output schema / properties / cap / descriptionPrevious value: -"The maxResults cap that was applied."New value: +"The page size applied: maxResults, or the per-call cap when maxResults exceeds it." - added
Output schema / properties / cappedInputsAdded value: +{ + "description": "Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap.", + "items": { + "additionalProperties": false, + "description": "One input served at its per-call cap.", + "properties": { + "input": { + "description": "Input name, e.g. \"maxResults\" or \"cids\".", + "type": "string" + }, + "requested": { + "description": "Value requested: the page size, or the number of IDs in the batch.", + "type": "number" + }, + "served": { + "description": "Value served: the per-call cap.", + "type": "number" + }, + "unprocessed": { + "description": "ID batches only: IDs past the cap, listed in unprocessed in input order.", + "type": "number" + } + }, + "required": [ + "input", + "requested", + "served" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / inactiveCount / descriptionPrevious value: -"Assays with \"Inactive\" outcome."New value: +"Assays whose outcome against their first listed target is \"Inactive\", across all assays and before any filter. A multi-target assay counts by its first target only." - changed
Output schema / properties / results / items / properties / activityValues / descriptionPrevious value: -"Quantitative activity measurements."New value: +"Quantitative activity measurements against the reported target." - added
Output schema / properties / results / items / properties / otherTargetsAdded value: +{ + "description": "The assay's other targets, each with its own outcome and measurements. Present only for an assay whose rows name more than one target.", + "items": { + "additionalProperties": false, + "description": "Another target of the assay, with its own outcome and values.", + "properties": { + "accession": { + "description": "Protein accession. Omitted when the row names none.", + "type": "string" + }, + "activityValues": { + "description": "Quantitative activity measurements against this target.", + "items": { + "additionalProperties": false, + "description": "Quantitative activity measurement entry.", + "properties": { + "name": { + "description": "Measurement name (e.g. IC50, EC50, Ki). Omitted when not reported.", + "type": "string" + }, + "unit": { + "description": "Unit of measurement (e.g. uM, nM). Omitted when not reported.", + "type": "string" + }, + "value": { + "description": "Measured value.", + "type": "number" + } + }, + "required": [ + "value" + ], + "type": "object" + }, + "type": "array" + }, + "geneId": { + "description": "NCBI Gene ID. Omitted when the row names none.", + "type": "number" + }, + "outcome": { + "description": "Activity outcome against this target.", + "type": "string" + } + }, + "required": [ + "outcome", + "activityValues" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / results / items / properties / outcome / descriptionPrevious value: -"Activity outcome: Active, Inactive, Inconclusive, Unspecified."New value: +"Activity outcome against the reported target — the one a target filter matched, else the assay's first: Active, Inactive, Inconclusive, Unspecified." - changed
Output schema / properties / results / items / properties / targetAccession / descriptionPrevious value: -"Target protein accession (UniProt/GenBank)."New value: +"Reported target's protein accession (UniProt/RefSeq/GenBank/PDB chain)." - changed
Output schema / properties / results / items / properties / targetGeneId / descriptionPrevious value: -"Target NCBI Gene ID."New value: +"Reported target's NCBI Gene ID." - changed
Output schema / properties / targetFilter / descriptionPrevious value: -"Target filter applied (gene ID and/or protein accession), when set."New value: +"Target identifiers matched, when a target filter is set: those passed plus every Gene ID and accession the compound's assay table pairs with them. When the two inputs name different targets, only the two inputs."
- Changed
pubchem_get_compound_3d_structure2 fields changed- changed
Input schema / properties / cid / maximumPrevious value: -9007199254740991New value: +2147483647 - changed
Output schema / properties / error / properties / data / properties / reason / descriptionPrevious value: -"Machine-readable failure mode. Declared by this tool: `no_3d_structure`: PubChem has no computed 3D conformer for the requested CID. Other values are possible when a failure originates below the handler."New value: +"Machine-readable failure mode. Declared by this tool: `no_3d_structure`: PubChem returned 404 for the CID's 3D record, its answer both when the compound has no computed 3D conformer (common for very large molecules, mixtures, and undefined salts) and when no compound has the CID. Other values are possible when a failure originates below the handler."
- Changed
pubchem_get_compound_details17 fields changed- changed
Input schema / properties / cids / descriptionPrevious value: -"PubChem Compound IDs to fetch (1-100). Resolve from names/SMILES with pubchem_search_compounds."New value: +"PubChem Compound IDs to fetch. The per-call cap is 100: the first 100 are fetched, and any past that (up to 1000 in all) are returned in unprocessed, in input order, and reported in cappedInputs. Resolve from names/SMILES with pubchem_search_compounds." - changed
Input schema / properties / cids / items / maximumPrevious value: -9007199254740991New value: +2147483647 - changed
Input schema / properties / cids / maxItemsPrevious value: -100New value: +1000 - changed
Input schema / properties / maxDescriptions / descriptionPrevious value: -"Max number of distinct description entries per compound per page (1-20). PubChem returns near-duplicate summaries from many depositors; duplicates are collapsed before this cap applies. Default: 3."New value: +"Max number of distinct description entries per compound per page. The per-call cap is 20: a larger value (up to 1000) returns 20 per compound and is reported in cappedInputs. PubChem returns near-duplicate summaries from many depositors; duplicates are collapsed before this cap applies. Default: 3." - changed
Input schema / properties / maxDescriptions / maximumPrevious value: -20New value: +1000 - changed
Input schema / properties / maxSynonyms / descriptionPrevious value: -"Max synonyms returned per compound per page (1-100). PubChem lists hundreds for common drugs; use synonymOffset to reach the ones past this page. Default: 20."New value: +"Max synonyms returned per compound per page. The per-call cap is 100: a larger value (up to 1000) returns 100 per compound and is reported in cappedInputs. PubChem lists hundreds for common drugs; use synonymOffset to reach the ones past this page. Default: 20." - changed
Input schema / properties / maxSynonyms / maximumPrevious value: -100New value: +1000 - added
Output schema / properties / cappedInputsAdded value: +{ + "description": "Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap.", + "items": { + "additionalProperties": false, + "description": "One input served at its per-call cap.", + "properties": { + "input": { + "description": "Input name, e.g. \"maxResults\" or \"cids\".", + "type": "string" + }, + "requested": { + "description": "Value requested: the page size, or the number of IDs in the batch.", + "type": "number" + }, + "served": { + "description": "Value served: the per-call cap.", + "type": "number" + }, + "unprocessed": { + "description": "ID batches only: IDs past the cap, listed in unprocessed in input order.", + "type": "number" + } + }, + "required": [ + "input", + "requested", + "served" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / compounds / descriptionPrevious value: -"Compound detail records."New value: +"Compound detail records, one per CID fetched, in input order. CIDs past the per-call cap are in unprocessed instead." - changed
Output schema / properties / compounds / items / properties / classification / properties / atcCodes / descriptionPrevious value: -"ATC codes with hierarchical descriptions."New value: +"Human ATC codes in the order PubChem lists them. ATCvet codes and codes named only by a WHO Essential Medicines list are excluded." - changed
Output schema / properties / compounds / items / properties / classification / properties / atcCodes / items / descriptionPrevious value: -"ATC code entry with hierarchical description."New value: +"One human ATC code with its WHO hierarchy." - changed
Output schema / properties / compounds / items / properties / classification / properties / atcCodes / items / properties / code / descriptionPrevious value: -"ATC code."New value: +"ATC level-5 (substance) code, e.g. \"N02BA01\"." - changed
Output schema / properties / compounds / items / properties / classification / properties / atcCodes / items / properties / description / descriptionPrevious value: -"ATC code description."New value: +"WHO ATC name for the code, e.g. \"Acetylsalicylic acid\". Empty when PubChem lists the code without a WHO ATC hierarchy entry." - added
Output schema / properties / compounds / items / properties / classification / properties / atcCodes / items / properties / levelsAdded value: +{ + "description": "Levels 1-4 of the code, top-down: anatomical main group, therapeutic subgroup, pharmacological subgroup, chemical subgroup. Empty when PubChem lists the code without a WHO ATC hierarchy entry.", + "items": { + "additionalProperties": false, + "description": "One ancestor level of the code.", + "properties": { + "code": { + "description": "ATC code at this level, e.g. \"N02\".", + "type": "string" + }, + "description": { + "description": "WHO ATC name at this level, e.g. \"Analgesics\".", + "type": "string" + } + }, + "required": [ + "code", + "description" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / compounds / items / properties / classification / properties / atcCodes / items / requiredPrevious value: -[ - "code", - "description" -]New value: +[ + "code", + "description", + "levels" +] - changed
Output schema / properties / truncated / descriptionPrevious value: -"True when this response is not the whole picture: a compound has further synonyms or descriptions past this page, or CIDs were skipped by the per-call fan-out limit. Per-compound totals are in compounds[].synonymsTotal / compounds[].descriptionsTotal; the skipped CIDs are in skippedCids."New value: +"True when this response is not the whole picture: a compound has further synonyms or descriptions past this page, CIDs were skipped by the per-call fan-out limit, or CIDs past the per-call cap were left unfetched. Per-compound totals are in compounds[].synonymsTotal / compounds[].descriptionsTotal; the skipped CIDs are in skippedCids, the unfetched ones in unprocessed." - added
Output schema / properties / unprocessedAdded value: +{ + "description": "CIDs past the per-call cap of 100, in input order, not fetched. Pass them in a follow-up call. Omitted when every CID was fetched.", + "items": { + "type": "number" + }, + "type": "array" +}
- Changed
pubchem_get_compound_image1 field changed- changed
Input schema / properties / cid / maximumPrevious value: -9007199254740991New value: +2147483647
- Changed
pubchem_get_compound_interactions6 fields changed- changed
Input schema / properties / cid / maximumPrevious value: -9007199254740991New value: +2147483647 - changed
Input schema / properties / kinds / descriptionPrevious value: -"Interaction kinds to fetch. \"drug-drug\" (interactions with other drugs), \"drug-food\" (dietary interactions), \"target\" (binding/activity against molecular targets). Default: [\"drug-drug\"]."New value: +"Interaction kinds to fetch. \"drug-drug\" (interactions with other drugs), \"drug-food\" (dietary interactions), \"target\" (binding/activity against molecular targets). \"drug-drug\" and \"target\" come from PubChem's SDQ service, which can refuse automated requests; \"drug-food\" comes from PUG View. Per-target activity is also available from pubchem_get_bioactivity. Default: [\"drug-drug\"]." - changed
Input schema / properties / maxEntries / descriptionPrevious value: -"Max entries per kind per page (1-50). Well-studied drugs have a long tail of interactions; use offset to reach the ones past this page. Default: 10."New value: +"Max entries per kind per page. The per-call cap is 50: a larger value (up to 1000) reads a page of 50 per kind and is reported in cappedInputs. Well-studied drugs have a long tail of interactions; use offset to reach the ones past this page. Default: 10." - changed
Input schema / properties / maxEntries / maximumPrevious value: -50New value: +1000 - added
Output schema / properties / cappedInputsAdded value: +{ + "description": "Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap.", + "items": { + "additionalProperties": false, + "description": "One input served at its per-call cap.", + "properties": { + "input": { + "description": "Input name, e.g. \"maxResults\" or \"cids\".", + "type": "string" + }, + "requested": { + "description": "Value requested: the page size, or the number of IDs in the batch.", + "type": "number" + }, + "served": { + "description": "Value served: the per-call cap.", + "type": "number" + }, + "unprocessed": { + "description": "ID batches only: IDs past the cap, listed in unprocessed in input order.", + "type": "number" + } + }, + "required": [ + "input", + "requested", + "served" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / failedKinds / descriptionPrevious value: -"Interaction kinds that could not be retrieved (comma-separated). The returned entries cover the kinds that succeeded; retry to re-attempt the failed ones."New value: +"Interaction kinds that could not be retrieved (comma-separated). The returned entries cover the kinds that succeeded. The notice says, per failed kind, whether a retry can help: a timeout or upstream error can clear, while a refusal from PubChem's SDQ service (drug-drug, target) does not."
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pubchem_get_compound_safety19 fields changed- changed
Input schema / properties / cids / descriptionPrevious value: -"PubChem Compound IDs to fetch safety data for (1-25). Resolve from names/SMILES with pubchem_search_compounds."New value: +"PubChem Compound IDs to fetch safety data for. The per-call cap is 25: the first 25 are looked up, and any past that (up to 1000 in all) are returned in unprocessed, in input order, and reported in cappedInputs. Resolve from names/SMILES with pubchem_search_compounds." - changed
Input schema / properties / cids / items / maximumPrevious value: -9007199254740991New value: +2147483647 - changed
Input schema / properties / cids / maxItemsPrevious value: -25New value: +1000 - added
Output schema / properties / cappedInputsAdded value: +{ + "description": "Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap.", + "items": { + "additionalProperties": false, + "description": "One input served at its per-call cap.", + "properties": { + "input": { + "description": "Input name, e.g. \"maxResults\" or \"cids\".", + "type": "string" + }, + "requested": { + "description": "Value requested: the page size, or the number of IDs in the batch.", + "type": "number" + }, + "served": { + "description": "Value served: the per-call cap.", + "type": "number" + }, + "unprocessed": { + "description": "ID batches only: IDs past the cap, listed in unprocessed in input order.", + "type": "number" + } + }, + "required": [ + "input", + "requested", + "served" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / notice / descriptionPrevious value: -"Recovery guidance when one or more CIDs returned no GHS data, listing the unrecognized CIDs to verify separately from the CIDs that exist but carry no deposited classification."New value: +"Guidance when one or more CIDs returned no hazard classification, listing the unrecognized CIDs to verify, the CIDs that exist but carry no deposited classification, and the CIDs whose only classifications are \"Not Classified\" verdicts, each separately." - changed
Output schema / properties / requestedCount / descriptionPrevious value: -"CIDs requested."New value: +"CIDs requested, including any past the per-call cap left in unprocessed." - changed
Output schema / properties / results / descriptionPrevious value: -"Safety results, one per requested CID (input order preserved)."New value: +"Safety results, one per CID looked up (input order preserved). CIDs past the per-call cap are in unprocessed instead." - added
Output schema / properties / results / items / properties / ghs / properties / classificationsAdded value: +{ + "description": "Each source's classification in PubChem's order — EU harmonised, the ECHA C&L aggregate, single-company ECHA notifications, NITE-CMC revisions, and others. Sources can disagree; the top-level fields merge them.", + "items": { + "additionalProperties": false, + "description": "One source's GHS classification, kept whole.", + "properties": { + "hazardCodes": { + "description": "Hazard codes this classification assigns. Empty for a \"Not Classified\" verdict.", + "items": { + "additionalProperties": false, + "description": "Hazard code assigned by this classification.", + "properties": { + "agreement": { + "description": "Share of notifying companies that assigned this code, exactly as PubChem prints it (e.g. \"37.7%\", \"> 99.9%\"). Present only where PubChem prints one beside the code, which is ECHA C&L classifications; read it against \"notifications\" — a single-company notification reports 100%.", + "type": "string" + }, + "code": { + "description": "H-code (e.g. \"H319\"). Statement text is in the top-level hazardStatements.", + "type": "string" + } + }, + "required": [ + "code" + ], + "type": "object" + }, + "type": "array" + }, + "notClassified": { + "description": "True when this classification is ECHA's \"Not Classified\" verdict: notifiers assessed the compound and found it meets no GHS hazard criteria. Omitted otherwise.", + "type": "boolean" + }, + "notifications": { + "description": "Notifier counts behind an ECHA classification: the first line of ECHA's C&L notifications summary (e.g. \"Aggregated GHS information provided per 13886 reports by companies from 79 notifications…\"), or for a \"Not Classified\" verdict the verdict line (e.g. \"Reported as not meeting GHS hazard criteria by 188 of 203 companies…\"). Omitted for sources that deposit no counts.", + "type": "string" + }, + "pictograms": { + "description": "This classification's pictogram labels.", + "items": { + "type": "string" + }, + "type": "array" + }, + "signalWord": { + "description": "This classification's signal word. Omitted when the source assigns none.", + "type": "string" + }, + "source": { + "description": "Depositing source (e.g. \"European Chemicals Agency (ECHA)\", \"NITE-CMC\"). Omitted when PubChem names no reference for the classification.", + "type": "string" + }, + "sourceRecord": { + "description": "The source's own record title (e.g. \"Ethanol - FY2013 (Revised classification)\", \"Ethanol (EC: 200-578-6)\"). Tells revisions of one source, and the ECHA C&L aggregate from single-company ECHA notifications, apart.", + "type": "string" + } + }, + "required": [ + "pictograms", + "hazardCodes" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / results / items / properties / ghs / properties / hazardStatements / descriptionPrevious value: -"GHS hazard statements."New value: +"GHS hazard statements, union across classifications. A code here may come from a single source — see classifications for which source assigned it and with what notifier agreement." - changed
Output schema / properties / results / items / properties / ghs / properties / pictograms / descriptionPrevious value: -"GHS pictogram labels (e.g. \"Flammable\", \"Toxic\")."New value: +"GHS pictogram labels (e.g. \"Flammable\", \"Acute Toxic\"), union across classifications." - changed
Output schema / properties / results / items / properties / ghs / properties / precautionaryStatements / descriptionPrevious value: -"GHS precautionary statements."New value: +"GHS precautionary statements, union across classifications." - changed
Output schema / properties / results / items / properties / ghs / properties / signalWord / descriptionPrevious value: -"GHS signal word: \"Danger\" or \"Warning\"."New value: +"GHS signal word, \"Danger\" or \"Warning\": the most severe any classification assigns. Omitted when none assigns one." - changed
Output schema / properties / results / items / properties / ghs / requiredPrevious value: -[ - "pictograms", - "hazardStatements", - "precautionaryStatements" -]New value: +[ + "pictograms", + "hazardStatements", + "precautionaryStatements", + "classifications" +] - changed
Output schema / properties / results / items / properties / hasData / descriptionPrevious value: -"Whether GHS safety data is available for this compound."New value: +"Whether a GHS classification is on file for this compound (status \"ok\" or \"not_classified\"); \"ghs\" is present exactly when this is true." - changed
Output schema / properties / results / items / properties / source / descriptionPrevious value: -"Data source attribution."New value: +"Sources that deposited a GHS classification, in PubChem's order, joined with \"; \"." - changed
Output schema / properties / results / items / properties / status / descriptionPrevious value: -"Outcome for this CID. \"ok\": GHS data returned. \"no_ghs_data\": the compound exists in PubChem but has no deposited GHS classification. \"cid_not_found\": PubChem has no record for this CID at all — the identifier is wrong, so verify it with pubchem_search_compounds rather than concluding the compound is unclassified."New value: +"Outcome for this CID. \"ok\": GHS hazard classification returned. \"not_classified\": every deposited classification is an ECHA \"Not Classified\" verdict — notifiers assessed the compound and found it meets no GHS hazard criteria; the verdicts and their notifier counts are in ghs.classifications. \"no_ghs_data\": the compound exists in PubChem but has no deposited GHS classification. \"cid_not_found\": PubChem has no record for this CID at all — the identifier is wrong, so verify it with pubchem_search_compounds rather than concluding the compound is unclassified." - changed
Output schema / properties / results / items / properties / status / enumPrevious value: -[ - "ok", - "no_ghs_data", - "cid_not_found" -]New value: +[ + "ok", + "not_classified", + "no_ghs_data", + "cid_not_found" +] - added
Output schema / properties / unprocessedAdded value: +{ + "description": "CIDs past the per-call cap of 25, in input order, not looked up. Pass them in a follow-up call. Omitted when every CID was looked up.", + "items": { + "type": "number" + }, + "type": "array" +} - changed
Output schema / properties / withDataCount / descriptionPrevious value: -"CIDs with GHS safety data available."New value: +"CIDs with a GHS classification on file (status \"ok\" or \"not_classified\")."
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pubchem_get_compound_xrefs5 fields changed- changed
Input schema / properties / cid / maximumPrevious value: -9007199254740991New value: +2147483647 - changed
Input schema / properties / maxPerType / descriptionPrevious value: -"Max IDs to return per xref type per page (1-500). A compound may have thousands of PubMed references; use offset to reach the ones past this page. Total count always reported. Default: 50."New value: +"Max IDs to return per xref type per page. The per-call cap is 500: a larger value (up to 1000) returns 500 per type and is reported in cappedInputs. A compound may have thousands of PubMed references; use offset to reach the ones past this page. Total count always reported. Default: 50." - changed
Input schema / properties / maxPerType / maximumPrevious value: -500New value: +1000 - added
Output schema / properties / cappedInputsAdded value: +{ + "description": "Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap.", + "items": { + "additionalProperties": false, + "description": "One input served at its per-call cap.", + "properties": { + "input": { + "description": "Input name, e.g. \"maxResults\" or \"cids\".", + "type": "string" + }, + "requested": { + "description": "Value requested: the page size, or the number of IDs in the batch.", + "type": "number" + }, + "served": { + "description": "Value served: the per-call cap.", + "type": "number" + }, + "unprocessed": { + "description": "ID batches only: IDs past the cap, listed in unprocessed in input order.", + "type": "number" + } + }, + "required": [ + "input", + "requested", + "served" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / xrefs / items / properties / ids / descriptionPrevious value: -"Cross-reference IDs on this page (window of offset + maxPerType)."New value: +"Cross-reference IDs on this page (window of offset + maxPerType). PubMedID is sorted numerically descending, so page one holds the highest, most recently assigned PMIDs; GeneID, ProteinGI and TaxonomyID numerically ascending; RegistryID, RN and PatentID keep PubChem's order."
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pubchem_get_summary20 fields changed- changed
Input schema / properties / identifiers / descriptionPrevious value: -"Entity identifiers (1-10). Type depends on entityType:\n- assay: AID (number), e.g. [1000]\n- gene: Gene ID (number), e.g. [1956]\n- protein: UniProt accession (string), e.g. [\"P00533\"]\n- taxonomy: Tax ID (number), e.g. [9606]"New value: +"Entity identifiers. A comma-joined string is split into one identifier per piece, with whitespace trimmed. The per-call cap is 10 pieces: the first 10 are looked up, and any past that are returned in unprocessed, in input order, and reported in cappedInputs. More than 1000 pieces in all fails the call. ID form depends on entityType:\n- assay: AID, a positive integer, e.g. [\"1000\"]\n- gene: NCBI Gene ID, a positive integer, e.g. [\"1956\"]\n- protein: UniProt accession, e.g. [\"P00533\"]\n- taxonomy: NCBI Taxonomy ID, a positive integer, e.g. [\"9606\"]\nFor assay, gene, and taxonomy, a piece that is not a positive integer written in digits is marked invalid and not looked up." - removed
Input schema / properties / identifiers / items / anyOfRemoved value: -[ - { - "description": "String identifier (e.g. UniProt accession).", - "type": "string" - }, - { - "description": "Numeric identifier (e.g. AID, Gene ID, Tax ID).", - "type": "number" - } -] - changed
Input schema / properties / identifiers / items / descriptionPrevious value: -"Entity identifier — string or number depending on entityType."New value: +"Entity identifier, or several joined with commas." - added
Input schema / properties / identifiers / items / typeAdded value: +"string" - changed
Input schema / properties / identifiers / maxItemsPrevious value: -10New value: +1000 - added
Output schema / properties / cappedInputsAdded value: +{ + "description": "Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap.", + "items": { + "additionalProperties": false, + "description": "One input served at its per-call cap.", + "properties": { + "input": { + "description": "Input name, e.g. \"maxResults\" or \"cids\".", + "type": "string" + }, + "requested": { + "description": "Value requested: the page size, or the number of IDs in the batch.", + "type": "number" + }, + "served": { + "description": "Value served: the per-call cap.", + "type": "number" + }, + "unprocessed": { + "description": "ID batches only: IDs past the cap, listed in unprocessed in input order.", + "type": "number" + } + }, + "required": [ + "input", + "requested", + "served" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / error / properties / data / properties / reason / descriptionPrevious value: -"Machine-readable failure mode."New value: +"Machine-readable failure mode. Declared by this tool: `too_many_identifiers`: Comma splitting yields more than 1000 identifier pieces. `invalid_identifier`: No identifier piece is usable: every piece is blank, or, for assay, gene, or taxonomy, not a positive integer. Other values are possible when a failure originates below the handler." - added
Output schema / properties / error / properties / data / properties / reason / examplesAdded value: +[ + "too_many_identifiers", + "invalid_identifier" +] - changed
Output schema / properties / notice / descriptionPrevious value: -"Recovery guidance when one or more identifiers were not found."New value: +"Recovery guidance when identifiers were invalid or not found." - changed
Output schema / properties / requestedCount / descriptionPrevious value: -"Identifiers requested."New value: +"Identifier pieces requested, counted after comma splitting." - changed
Output schema / properties / summaries / descriptionPrevious value: -"Summary results."New value: +"Summary results, one per identifier piece looked up, in input order." - added
Output schema / properties / summaries / items / properties / data / properties / lastDataChangeAdded value: +{ + "description": "Date the assay's data last changed, YYYY-MM-DD (assay summaries).", + "type": "string" +} - added
Output schema / properties / summaries / items / properties / data / properties / methodAdded value: +{ + "description": "Assay method as PubChem labels it, e.g. \"confirmatory\" (dose-response) or \"screening\" (assay summaries). Omitted when PubChem records none.", + "type": "string" +} - added
Output schema / properties / summaries / items / properties / data / properties / numActiveCompoundsAdded value: +{ + "description": "Compounds (CIDs) the assay marked active (assay summaries).", + "type": "number" +} - added
Output schema / properties / summaries / items / properties / data / properties / numCompoundsAdded value: +{ + "description": "Compounds (CIDs) tested (assay summaries). List them with pubchem_search_compounds searchType \"assay\" and activeOnly: false — its default lists only the actives.", + "type": "number" +} - added
Output schema / properties / summaries / items / properties / data / properties / targetCountAdded value: +{ + "description": "Number of targets PubChem lists for the assay (assay summaries).", + "type": "number" +} - added
Output schema / properties / summaries / items / properties / data / properties / targetsAdded value: +{ + "description": "Assay targets, the first 25 PubChem lists (assay summaries); targetCount gives the full number.", + "items": { + "additionalProperties": false, + "description": "Assay target.", + "properties": { + "accession": { + "description": "Target protein or gene accession.", + "type": "string" + }, + "name": { + "description": "Target name.", + "type": "string" + } + }, + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / summaries / items / properties / identifier / descriptionPrevious value: -"Queried identifier."New value: +"Queried identifier: a number for assay, gene, and taxonomy; the accession for protein; the piece as sent when invalid." - added
Output schema / properties / summaries / items / properties / invalidAdded value: +{ + "description": "True when the identifier is not in the form entityType expects; it was not looked up. Omitted otherwise.", + "type": "boolean" +} - added
Output schema / properties / unprocessedAdded value: +{ + "description": "Identifier pieces past the per-call cap of 10, in input order, not looked up. Pass them in a follow-up call. Omitted when every piece was served.", + "items": { + "type": "string" + }, + "type": "array" +}
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pubchem_search_assays6 fields changed- changed
Input schema / properties / maxResults / descriptionPrevious value: -"Max AIDs to return per page (1-200). Popular targets may have thousands of assays; use offset to reach the ones past this page. Default: 50."New value: +"Max AIDs to return per page. The per-call cap is 200: a larger value (up to 1000) returns a page of 200 and is reported in cappedInputs. Popular targets may have thousands of assays; use offset to reach the ones past this page. Default: 50." - changed
Input schema / properties / maxResults / maximumPrevious value: -200New value: +1000 - changed
Input schema / properties / targetQuery / descriptionPrevious value: -"Target identifier. Examples: \"EGFR\" (genesymbol), \"Epidermal growth factor receptor\" (proteinname), \"1956\" (geneid), \"P00533\" (proteinaccession)."New value: +"Target identifier. Examples: \"EGFR\" (genesymbol), \"Epidermal growth factor receptor\" (proteinname), \"1956\" (geneid), \"P00533\" (proteinaccession; uppercased before lookup, except a PDB chain ID such as the \"A\" in \"1ZHH_A\", which is kept as given)." - changed
Output schema / properties / cap / descriptionPrevious value: -"The maxResults cap that was applied."New value: +"The page size applied: maxResults, or the per-call cap when maxResults exceeds it." - added
Output schema / properties / cappedInputsAdded value: +{ + "description": "Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap.", + "items": { + "additionalProperties": false, + "description": "One input served at its per-call cap.", + "properties": { + "input": { + "description": "Input name, e.g. \"maxResults\" or \"cids\".", + "type": "string" + }, + "requested": { + "description": "Value requested: the page size, or the number of IDs in the batch.", + "type": "number" + }, + "served": { + "description": "Value served: the per-call cap.", + "type": "number" + }, + "unprocessed": { + "description": "ID batches only: IDs past the cap, listed in unprocessed in input order.", + "type": "number" + } + }, + "required": [ + "input", + "requested", + "served" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / error / properties / data / properties / reason / descriptionPrevious value: -"Machine-readable failure mode. Declared by this tool: `blank_target_query`: targetQuery is empty or whitespace-only. `invalid_geneid_query`: targetType is \"geneid\" but targetQuery is not a positive integer. Other values are possible when a failure originates below the handler."New value: +"Machine-readable failure mode. Declared by this tool: `blank_target_query`: targetQuery is empty or whitespace-only. `invalid_geneid_query`: targetType is \"geneid\" but targetQuery contains characters other than digits. Other values are possible when a failure originates below the handler."
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pubchem_search_compounds18 fields changed- added
Input schema / properties / activeOnlyAdded value: +{ + "default": true, + "description": "Assay search only. When true (default), lists only the compounds the assay marked active; false lists every compound it tested.", + "type": "boolean" +} - added
Input schema / properties / aidAdded value: +{ + "description": "Required for assay search. PubChem Assay ID (AID) whose compounds to list, from 1 to 2147483647, e.g. 1000. Find AIDs for a biological target with pubchem_search_assays.", + "maximum": 2147483647, + "minimum": 1, + "type": "integer" +} - changed
Input schema / properties / identifiers / descriptionPrevious value: -"Required for identifier search. Array of identifiers to resolve (1-25). Examples: [\"aspirin\", \"ibuprofen\"] for name, [\"CC(=O)OC1=CC=CC=C1C(=O)O\"] for SMILES, [\"BSYNRYMUTXBXSQ-UHFFFAOYSA-N\"] for inchikey (27-char block format)."New value: +"Required for identifier search. Array of identifiers to resolve. The per-call cap is 25: the first 25 are looked up, and any past that (up to 1000 in all) are returned in unprocessed, in input order, and reported in cappedInputs. Examples: [\"aspirin\", \"ibuprofen\"] for name, [\"CC(=O)OC1=CC=CC=C1C(=O)O\"] for SMILES, [\"BSYNRYMUTXBXSQ-UHFFFAOYSA-N\"] for inchikey (27-char block format; uppercased before lookup, any case accepted)." - changed
Input schema / properties / identifiers / maxItemsPrevious value: -25New value: +1000 - changed
Input schema / properties / maxResults / descriptionPrevious value: -"Maximum CIDs to return per page (1-200). Use offset to reach matches past this page. Default: 20."New value: +"Maximum CIDs to return per page. The per-call cap is 200: a larger value (up to 1000) returns a page of 200 and is reported in cappedInputs. Use offset to reach matches past this page. Default: 20." - changed
Input schema / properties / maxResults / maximumPrevious value: -200New value: +1000 - changed
Input schema / properties / offset / descriptionPrevious value: -"Zero-based index of the first CID to return. Pass the nextOffset from a previous call to read the following page. Identifier lookups resolve every match up front, so paging them is free; formula, substructure, superstructure, and similarity searches have to ask PubChem for offset + maxResults records to reach a page, so deep pages cost progressively more upstream — hence the 10000 ceiling. Default: 0."New value: +"Zero-based index of the first CID to return. Pass the nextOffset from a previous call to read the following page. Identifier lookups resolve every match up front, so paging them is free, and assay searches fetch only the requested page; formula, substructure, superstructure, and similarity searches have to ask PubChem for offset + maxResults records to reach a page, so deep pages cost progressively more upstream — hence the 10000 ceiling. Default: 0." - changed
Input schema / properties / query / descriptionPrevious value: -"Required for substructure/superstructure/similarity searches. A SMILES string (e.g. \"CC(=O)O\") or PubChem CID as a string (e.g. \"2244\")."New value: +"Required for substructure/superstructure/similarity searches. A SMILES string (e.g. \"CC(=O)O\") or PubChem CID as a string from 1 to 2147483647 (e.g. \"2244\")." - changed
Input schema / properties / searchType / descriptionPrevious value: -"Search strategy; each mode needs its own fields. \"identifier\": name/SMILES/InChIKey lookup — requires identifierType and identifiers. \"formula\": molecular formula — requires formula. \"substructure\": find compounds containing the query as a substructure. \"superstructure\": find compounds that are themselves substructures of the query. \"similarity\": 2D Tanimoto similarity to the query. substructure, superstructure, and similarity require query and queryType."New value: +"Search strategy; each mode needs its own fields. \"identifier\": name/SMILES/InChIKey lookup — requires identifierType and identifiers. \"formula\": molecular formula — requires formula. \"substructure\": find compounds containing the query as a substructure. \"superstructure\": find compounds that are themselves substructures of the query. \"similarity\": 2D Tanimoto similarity to the query. substructure, superstructure, and similarity require query and queryType. \"assay\": compounds tested in a PubChem bioassay — requires aid; activeOnly (default true) keeps only the compounds the assay marked active." - changed
Input schema / properties / searchType / enumPrevious value: -[ - "identifier", - "formula", - "substructure", - "superstructure", - "similarity" -]New value: +[ + "identifier", + "formula", + "substructure", + "superstructure", + "similarity", + "assay" +] - added
Output schema / properties / activeOnlyAdded value: +{ + "description": "Assay search only: true when the list holds only the compounds the assay marked active, false when it holds every compound tested.", + "type": "boolean" +} - changed
Output schema / properties / cap / descriptionPrevious value: -"The maxResults cap that was applied."New value: +"The page size applied: maxResults, or the per-call cap when maxResults exceeds it." - added
Output schema / properties / cappedInputsAdded value: +{ + "description": "Inputs that asked for more than their per-call cap, with the value requested and the value served. An ID batch lists the IDs past the cap in unprocessed. Omitted when every input was within its cap.", + "items": { + "additionalProperties": false, + "description": "One input served at its per-call cap.", + "properties": { + "input": { + "description": "Input name, e.g. \"maxResults\" or \"cids\".", + "type": "string" + }, + "requested": { + "description": "Value requested: the page size, or the number of IDs in the batch.", + "type": "number" + }, + "served": { + "description": "Value served: the per-call cap.", + "type": "number" + }, + "unprocessed": { + "description": "ID batches only: IDs past the cap, listed in unprocessed in input order.", + "type": "number" + } + }, + "required": [ + "input", + "requested", + "served" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / properties / error / properties / data / properties / reason / descriptionPrevious value: -"Machine-readable failure mode. Declared by this tool: `missing_identifier_args`: searchType is \"identifier\" but identifierType or identifiers were omitted. `missing_formula`: searchType is \"formula\" but the formula field was omitted or blank. `missing_structure_args`: substructure/superstructure/similarity search with query or queryType omitted, or a blank query. `invalid_cid_query`: structure/similarity search with queryType \"cid\" but query is not a positive integer CID. `identifier_rejected`: identifier search where PubChem rejected every identifier in the batch as unreadable (HTTP 400) — for SMILES, a string it could not standardize into a structure. A batch with any other outcome lists rejected inputs in unresolvedIdentifiers instead. `search_query_rejected`: PubChem failed a formula, substructure, superstructure, or similarity search with HTTP 500 \"Search status indicates failure\" — its answer for a malformed SMILES or formula, a SMILES with a \"*\" wildcard atom, or a CID with no record. Other values are possible when a failure originates below the handler."New value: +"Machine-readable failure mode. Declared by this tool: `missing_identifier_args`: searchType is \"identifier\" but identifierType or identifiers were omitted. `missing_formula`: searchType is \"formula\" but the formula field was omitted or blank. `missing_structure_args`: substructure/superstructure/similarity search with query or queryType omitted, or a blank query. `invalid_cid_query`: structure/similarity search with queryType \"cid\" but query is not an integer CID from 1 to 2147483647. `missing_aid`: searchType is \"assay\" but aid was omitted. `aid_not_found`: assay search where PubChem has no live assay with the given AID. `identifier_rejected`: identifier search where PubChem rejected every identifier in the batch as unreadable (HTTP 400) — for SMILES, a string it could not standardize into a structure. A batch with any other outcome lists rejected inputs in unresolvedIdentifiers instead. `search_query_rejected`: PubChem failed a formula, substructure, superstructure, or similarity search with HTTP 500 \"Search status indicates failure\" — its answer for a malformed SMILES or formula, a SMILES with a \"*\" wildcard atom, or a CID with no record. Other values are possible when a failure originates below the handler." - changed
Output schema / properties / error / properties / data / properties / reason / examplesPrevious value: -[ - "missing_identifier_args", - "missing_formula", - "missing_structure_args", - "invalid_cid_query", - "identifier_rejected", - "search_query_rejected" -]New value: +[ + "missing_identifier_args", + "missing_formula", + "missing_structure_args", + "invalid_cid_query", + "missing_aid", + "aid_not_found", + "identifier_rejected", + "search_query_rejected" +] - changed
Output schema / properties / notice / descriptionPrevious value: -"Recovery guidance when no compounds matched, when the offset runs past the matches observed, when identifiers had no match or could not be interpreted, when identifiers collided on one CID, or when further pages remain. Absent when this page is complete and every identifier resolved to its own CID."New value: +"Recovery guidance when no compounds matched (for an assay search, when the assay recorded none of the requested kind), when the offset runs past the matches observed, when identifiers had no match or could not be interpreted, when identifiers collided on one CID, or when further pages remain. Absent when this page is complete and every identifier resolved to its own CID." - changed
Output schema / properties / searchType / descriptionPrevious value: -"Search strategy used: identifier, formula, substructure, superstructure, or similarity."New value: +"Search strategy used: identifier, formula, substructure, superstructure, similarity, or assay." - added
Output schema / properties / unprocessedAdded value: +{ + "description": "Identifier-mode only: identifiers past the per-call cap of 25, in input order, not looked up. Pass them in a follow-up call. Omitted when every identifier was looked up.", + "items": { + "type": "string" + }, + "type": "array" +}
8 tool updates
v0.6.5- Changed
pubchem_get_bioactivity4 fields changed- removed
Input schema / properties / cid / exclusiveMinimumRemoved value: -0 - added
Input schema / properties / cid / minimumAdded value: +1 - removed
Input schema / properties / targetGeneId / exclusiveMinimumRemoved value: -0 - added
Input schema / properties / targetGeneId / minimumAdded value: +1
- Changed
pubchem_get_compound_3d_structure6 fields changed- removed
Input schema / properties / cid / exclusiveMinimumRemoved value: -0 - added
Input schema / properties / cid / minimumAdded value: +1 - removed
Input schema / properties / maxAtoms / exclusiveMinimumRemoved value: -0 - added
Input schema / properties / maxAtoms / minimumAdded value: +1 - removed
Input schema / properties / maxBonds / exclusiveMinimumRemoved value: -0 - added
Input schema / properties / maxBonds / minimumAdded value: +1
- Changed
pubchem_get_compound_details2 fields changed- removed
Input schema / properties / cids / items / exclusiveMinimumRemoved value: -0 - added
Input schema / properties / cids / items / minimumAdded value: +1
- Changed
pubchem_get_compound_image2 fields changed- removed
Input schema / properties / cid / exclusiveMinimumRemoved value: -0 - added
Input schema / properties / cid / minimumAdded value: +1
- Changed
pubchem_get_compound_interactions2 fields changed- removed
Input schema / properties / cid / exclusiveMinimumRemoved value: -0 - added
Input schema / properties / cid / minimumAdded value: +1
- Changed
pubchem_get_compound_safety2 fields changed- removed
Input schema / properties / cids / items / exclusiveMinimumRemoved value: -0 - added
Input schema / properties / cids / items / minimumAdded value: +1
- Changed
pubchem_get_compound_xrefs2 fields changed- removed
Input schema / properties / cid / exclusiveMinimumRemoved value: -0 - added
Input schema / properties / cid / minimumAdded value: +1
- Changed
pubchem_search_compounds5 fields changed- changed
Input schema / properties / searchType / descriptionPrevious value: -"Search strategy. \"identifier\": name/SMILES/InChIKey lookup. \"formula\": molecular formula. \"substructure\": find compounds containing the query as a substructure. \"superstructure\": find compounds that are themselves substructures of the query. \"similarity\": 2D Tanimoto similarity to the query."New value: +"Search strategy; each mode needs its own fields. \"identifier\": name/SMILES/InChIKey lookup — requires identifierType and identifiers. \"formula\": molecular formula — requires formula. \"substructure\": find compounds containing the query as a substructure. \"superstructure\": find compounds that are themselves substructures of the query. \"similarity\": 2D Tanimoto similarity to the query. substructure, superstructure, and similarity require query and queryType." - changed
Output schema / properties / error / properties / data / properties / reason / descriptionPrevious value: -"Machine-readable failure mode. Declared by this tool: `missing_identifier_args`: searchType is \"identifier\" but identifierType or identifiers were omitted. `missing_formula`: searchType is \"formula\" but the formula field was omitted. `missing_structure_args`: substructure/superstructure/similarity search missing query or queryType. `invalid_cid_query`: structure/similarity search with queryType \"cid\" but query is not a positive integer CID. Other values are possible when a failure originates below the handler."New value: +"Machine-readable failure mode. Declared by this tool: `missing_identifier_args`: searchType is \"identifier\" but identifierType or identifiers were omitted. `missing_formula`: searchType is \"formula\" but the formula field was omitted or blank. `missing_structure_args`: substructure/superstructure/similarity search with query or queryType omitted, or a blank query. `invalid_cid_query`: structure/similarity search with queryType \"cid\" but query is not a positive integer CID. `identifier_rejected`: identifier search where PubChem rejected every identifier in the batch as unreadable (HTTP 400) — for SMILES, a string it could not standardize into a structure. A batch with any other outcome lists rejected inputs in unresolvedIdentifiers instead. `search_query_rejected`: PubChem failed a formula, substructure, superstructure, or similarity search with HTTP 500 \"Search status indicates failure\" — its answer for a malformed SMILES or formula, a SMILES with a \"*\" wildcard atom, or a CID with no record. Other values are possible when a failure originates below the handler." - changed
Output schema / properties / error / properties / data / properties / reason / examplesPrevious value: -[ - "missing_identifier_args", - "missing_formula", - "missing_structure_args", - "invalid_cid_query" -]New value: +[ + "missing_identifier_args", + "missing_formula", + "missing_structure_args", + "invalid_cid_query", + "identifier_rejected", + "search_query_rejected" +] - changed
Output schema / properties / notice / descriptionPrevious value: -"Recovery guidance when no compounds matched, when the offset runs past the matches observed, when identifiers failed to resolve, or when further pages remain. Absent when this page is complete and every identifier resolved."New value: +"Recovery guidance when no compounds matched, when the offset runs past the matches observed, when identifiers had no match or could not be interpreted, when identifiers collided on one CID, or when further pages remain. Absent when this page is complete and every identifier resolved to its own CID." - changed
Output schema / properties / unresolvedIdentifiers / descriptionPrevious value: -"Identifier-mode only: input identifiers that resolved to no CID. Omitted when every identifier resolved and for non-identifier searches."New value: +"Identifier-mode only: input identifiers that resolved to no CID — PubChem had no match, or could not interpret the input as identifierType (the notice says which). Omitted when every identifier resolved and for non-identifier searches."
4 tool updates
v0.6.3- Changed
pubchem_get_compound_3d_structure1 field changed- changed
Output schema / properties / error / properties / data / properties / reason / descriptionPrevious value: -"Machine-readable failure mode. Declared by this tool: `no_3d_structure`: PubChem has no computed 3D conformer for the requested CID Other values are possible when a failure originates below the handler."New value: +"Machine-readable failure mode. Declared by this tool: `no_3d_structure`: PubChem has no computed 3D conformer for the requested CID. Other values are possible when a failure originates below the handler."
- Changed
pubchem_get_compound_image1 field changed- changed
Output schema / properties / error / properties / data / properties / reason / descriptionPrevious value: -"Machine-readable failure mode. Declared by this tool: `cid_not_found`: PubChem returned 404 for the requested CID Other values are possible when a failure originates below the handler."New value: +"Machine-readable failure mode. Declared by this tool: `cid_not_found`: PubChem returned 404 for the requested CID. Other values are possible when a failure originates below the handler."
- Changed
pubchem_search_assays1 field changed- changed
Output schema / properties / error / properties / data / properties / reason / descriptionPrevious value: -"Machine-readable failure mode. Declared by this tool: `blank_target_query`: targetQuery is empty or whitespace-only `invalid_geneid_query`: targetType is \"geneid\" but targetQuery is not a positive integer Other values are possible when a failure originates below the handler."New value: +"Machine-readable failure mode. Declared by this tool: `blank_target_query`: targetQuery is empty or whitespace-only. `invalid_geneid_query`: targetType is \"geneid\" but targetQuery is not a positive integer. Other values are possible when a failure originates below the handler."
- Changed
pubchem_search_compounds1 field changed- changed
Output schema / properties / error / properties / data / properties / reason / descriptionPrevious value: -"Machine-readable failure mode. Declared by this tool: `missing_identifier_args`: searchType is \"identifier\" but identifierType or identifiers were omitted `missing_formula`: searchType is \"formula\" but the formula field was omitted `missing_structure_args`: substructure/superstructure/similarity search missing query or queryType `invalid_cid_query`: structure/similarity search with queryType \"cid\" but query is not a positive integer CID Other values are possible when a failure originates below the handler."New value: +"Machine-readable failure mode. Declared by this tool: `missing_identifier_args`: searchType is \"identifier\" but identifierType or identifiers were omitted. `missing_formula`: searchType is \"formula\" but the formula field was omitted. `missing_structure_args`: substructure/superstructure/similarity search missing query or queryType. `invalid_cid_query`: structure/similarity search with queryType \"cid\" but query is not a positive integer CID. Other values are possible when a failure originates below the handler."
1 tool update
v0.6.2- Changed
pubchem_get_compound_details26 fields changed- removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / hba / properties / pass / anyOfRemoved value: -[ - { - "type": "boolean" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / hba / properties / pass / typeAdded value: +[ + "boolean", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / hba / properties / value / anyOfRemoved value: -[ - { - "type": "number" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / hba / properties / value / typeAdded value: +[ + "number", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / hbd / properties / pass / anyOfRemoved value: -[ - { - "type": "boolean" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / hbd / properties / pass / typeAdded value: +[ + "boolean", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / hbd / properties / value / anyOfRemoved value: -[ - { - "type": "number" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / hbd / properties / value / typeAdded value: +[ + "number", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / mw / properties / pass / anyOfRemoved value: -[ - { - "type": "boolean" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / mw / properties / pass / typeAdded value: +[ + "boolean", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / mw / properties / value / anyOfRemoved value: -[ - { - "type": "number" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / mw / properties / value / typeAdded value: +[ + "number", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / xLogP / properties / pass / anyOfRemoved value: -[ - { - "type": "boolean" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / xLogP / properties / pass / typeAdded value: +[ + "boolean", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / xLogP / properties / value / anyOfRemoved value: -[ - { - "type": "number" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / xLogP / properties / value / typeAdded value: +[ + "number", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / pass / anyOfRemoved value: -[ - { - "type": "boolean" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / pass / typeAdded value: +[ + "boolean", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / veber / properties / rotatableBonds / properties / pass / anyOfRemoved value: -[ - { - "type": "boolean" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / veber / properties / rotatableBonds / properties / pass / typeAdded value: +[ + "boolean", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / veber / properties / rotatableBonds / properties / value / anyOfRemoved value: -[ - { - "type": "number" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / veber / properties / rotatableBonds / properties / value / typeAdded value: +[ + "number", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / veber / properties / tpsa / properties / pass / anyOfRemoved value: -[ - { - "type": "boolean" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / veber / properties / tpsa / properties / pass / typeAdded value: +[ + "boolean", + "null" +] - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / veber / properties / tpsa / properties / value / anyOfRemoved value: -[ - { - "type": "number" - }, - { - "type": "null" - } -] - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / veber / properties / tpsa / properties / value / typeAdded value: +[ + "number", + "null" +]
10 tool updates
v0.6.1- Changed
pubchem_get_bioactivity6 fields changed- changed
Input schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Input schema / additionalPropertiesAdded value: +false - changed
Output schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Output schema / anyOfAdded value: +[ + { + "not": { + "required": [ + "error" + ] + }, + "required": [ + "cid", + "totalAssays", + "activeCount", + "inactiveCount", + "results", + "outcomeFilter", + "filteredCount", + "returnedCount", + "offset" + ] + }, + { + "required": [ + "error" + ] + } +] - added
Output schema / properties / errorAdded value: +{ + "additionalProperties": {}, + "description": "Present when the call failed. Absent on success.", + "properties": { + "code": { + "description": "JSON-RPC error code for this failure.", + "maximum": 9007199254740991, + "minimum": -9007199254740991, + "type": "integer" + }, + "data": { + "additionalProperties": {}, + "properties": { + "reason": { + "description": "Machine-readable failure mode.", + "type": "string" + }, + "recovery": { + "additionalProperties": {}, + "description": "Actionable next step for the caller.", + "properties": { + "hint": { + "type": "string" + } + }, + "required": [ + "hint" + ], + "type": "object" + }, + "retryable": { + "description": "Whether retrying may succeed.", + "type": "boolean" + } + }, + "type": "object" + }, + "message": { + "description": "Human-readable description of what went wrong.", + "type": "string" + } + }, + "required": [ + "code", + "message" + ], + "type": "object" +} - removed
Output schema / requiredRemoved value: -[ - "cid", - "totalAssays", - "activeCount", - "inactiveCount", - "results", - "outcomeFilter", - "filteredCount", - "returnedCount", - "offset" -]
- Changed
pubchem_get_compound_3d_structure6 fields changed- changed
Input schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Input schema / additionalPropertiesAdded value: +false - changed
Output schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Output schema / anyOfAdded value: +[ + { + "not": { + "required": [ + "error" + ] + }, + "required": [ + "cid", + "atomCount", + "bondCount" + ] + }, + { + "required": [ + "error" + ] + } +] - added
Output schema / properties / errorAdded value: +{ + "additionalProperties": {}, + "description": "Present when the call failed. Absent on success.", + "properties": { + "code": { + "description": "JSON-RPC error code for this failure.", + "maximum": 9007199254740991, + "minimum": -9007199254740991, + "type": "integer" + }, + "data": { + "additionalProperties": {}, + "properties": { + "reason": { + "description": "Machine-readable failure mode. Declared by this tool: `no_3d_structure`: PubChem has no computed 3D conformer for the requested CID Other values are possible when a failure originates below the handler.", + "examples": [ + "no_3d_structure" + ], + "type": "string" + }, + "recovery": { + "additionalProperties": {}, + "description": "Actionable next step for the caller.", + "properties": { + "hint": { + "type": "string" + } + }, + "required": [ + "hint" + ], + "type": "object" + }, + "retryable": { + "description": "Whether retrying may succeed.", + "type": "boolean" + } + }, + "type": "object" + }, + "message": { + "description": "Human-readable description of what went wrong.", + "type": "string" + } + }, + "required": [ + "code", + "message" + ], + "type": "object" +} - removed
Output schema / requiredRemoved value: -[ - "cid", - "atomCount", - "bondCount" -]
- Changed
pubchem_get_compound_details7 fields changed- changed
Input schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Input schema / additionalPropertiesAdded value: +false - changed
Output schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Output schema / anyOfAdded value: +[ + { + "not": { + "required": [ + "error" + ] + }, + "required": [ + "compounds", + "truncated" + ] + }, + { + "required": [ + "error" + ] + } +] - added
Output schema / properties / errorAdded value: +{ + "additionalProperties": {}, + "description": "Present when the call failed. Absent on success.", + "properties": { + "code": { + "description": "JSON-RPC error code for this failure.", + "maximum": 9007199254740991, + "minimum": -9007199254740991, + "type": "integer" + }, + "data": { + "additionalProperties": {}, + "properties": { + "reason": { + "description": "Machine-readable failure mode.", + "type": "string" + }, + "recovery": { + "additionalProperties": {}, + "description": "Actionable next step for the caller.", + "properties": { + "hint": { + "type": "string" + } + }, + "required": [ + "hint" + ], + "type": "object" + }, + "retryable": { + "description": "Whether retrying may succeed.", + "type": "boolean" + } + }, + "type": "object" + }, + "message": { + "description": "Human-readable description of what went wrong.", + "type": "string" + } + }, + "required": [ + "code", + "message" + ], + "type": "object" +} - added
Output schema / properties / truncatedAdded value: +{ + "description": "True when this response is not the whole picture: a compound has further synonyms or descriptions past this page, or CIDs were skipped by the per-call fan-out limit. Per-compound totals are in compounds[].synonymsTotal / compounds[].descriptionsTotal; the skipped CIDs are in skippedCids.", + "type": "boolean" +} - removed
Output schema / requiredRemoved value: -[ - "compounds" -]
- Changed
pubchem_get_compound_image6 fields changed- changed
Input schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Input schema / additionalPropertiesAdded value: +false - changed
Output schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Output schema / anyOfAdded value: +[ + { + "not": { + "required": [ + "error" + ] + }, + "required": [ + "cid", + "imageBase64", + "mimeType", + "width", + "height" + ] + }, + { + "required": [ + "error" + ] + } +] - added
Output schema / properties / errorAdded value: +{ + "additionalProperties": {}, + "description": "Present when the call failed. Absent on success.", + "properties": { + "code": { + "description": "JSON-RPC error code for this failure.", + "maximum": 9007199254740991, + "minimum": -9007199254740991, + "type": "integer" + }, + "data": { + "additionalProperties": {}, + "properties": { + "reason": { + "description": "Machine-readable failure mode. Declared by this tool: `cid_not_found`: PubChem returned 404 for the requested CID Other values are possible when a failure originates below the handler.", + "examples": [ + "cid_not_found" + ], + "type": "string" + }, + "recovery": { + "additionalProperties": {}, + "description": "Actionable next step for the caller.", + "properties": { + "hint": { + "type": "string" + } + }, + "required": [ + "hint" + ], + "type": "object" + }, + "retryable": { + "description": "Whether retrying may succeed.", + "type": "boolean" + } + }, + "type": "object" + }, + "message": { + "description": "Human-readable description of what went wrong.", + "type": "string" + } + }, + "required": [ + "code", + "message" + ], + "type": "object" +} - removed
Output schema / requiredRemoved value: -[ - "cid", - "imageBase64", - "mimeType", - "width", - "height" -]
- Changed
pubchem_get_compound_interactions7 fields changed- changed
Input schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Input schema / additionalPropertiesAdded value: +false - changed
Output schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Output schema / anyOfAdded value: +[ + { + "not": { + "required": [ + "error" + ] + }, + "required": [ + "cid", + "entries", + "paging", + "requestedKinds", + "returnedCount", + "truncated", + "offset" + ] + }, + { + "required": [ + "error" + ] + } +] - added
Output schema / properties / errorAdded value: +{ + "additionalProperties": {}, + "description": "Present when the call failed. Absent on success.", + "properties": { + "code": { + "description": "JSON-RPC error code for this failure.", + "maximum": 9007199254740991, + "minimum": -9007199254740991, + "type": "integer" + }, + "data": { + "additionalProperties": {}, + "properties": { + "reason": { + "description": "Machine-readable failure mode.", + "type": "string" + }, + "recovery": { + "additionalProperties": {}, + "description": "Actionable next step for the caller.", + "properties": { + "hint": { + "type": "string" + } + }, + "required": [ + "hint" + ], + "type": "object" + }, + "retryable": { + "description": "Whether retrying may succeed.", + "type": "boolean" + } + }, + "type": "object" + }, + "message": { + "description": "Human-readable description of what went wrong.", + "type": "string" + } + }, + "required": [ + "code", + "message" + ], + "type": "object" +} - added
Output schema / properties / truncatedAdded value: +{ + "description": "True when at least one requested kind has source records remaining past this page. Which kinds, and how many records each holds, is in paging[].truncated / paging[].totalRecords.", + "type": "boolean" +} - removed
Output schema / requiredRemoved value: -[ - "cid", - "entries", - "paging", - "requestedKinds", - "returnedCount", - "offset" -]
- Changed
pubchem_get_compound_safety6 fields changed- changed
Input schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Input schema / additionalPropertiesAdded value: +false - changed
Output schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Output schema / anyOfAdded value: +[ + { + "not": { + "required": [ + "error" + ] + }, + "required": [ + "results", + "requestedCount", + "withDataCount" + ] + }, + { + "required": [ + "error" + ] + } +] - added
Output schema / properties / errorAdded value: +{ + "additionalProperties": {}, + "description": "Present when the call failed. Absent on success.", + "properties": { + "code": { + "description": "JSON-RPC error code for this failure.", + "maximum": 9007199254740991, + "minimum": -9007199254740991, + "type": "integer" + }, + "data": { + "additionalProperties": {}, + "properties": { + "reason": { + "description": "Machine-readable failure mode.", + "type": "string" + }, + "recovery": { + "additionalProperties": {}, + "description": "Actionable next step for the caller.", + "properties": { + "hint": { + "type": "string" + } + }, + "required": [ + "hint" + ], + "type": "object" + }, + "retryable": { + "description": "Whether retrying may succeed.", + "type": "boolean" + } + }, + "type": "object" + }, + "message": { + "description": "Human-readable description of what went wrong.", + "type": "string" + } + }, + "required": [ + "code", + "message" + ], + "type": "object" +} - removed
Output schema / requiredRemoved value: -[ - "results", - "requestedCount", - "withDataCount" -]
- Changed
pubchem_get_compound_xrefs7 fields changed- changed
Input schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Input schema / additionalPropertiesAdded value: +false - changed
Output schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Output schema / anyOfAdded value: +[ + { + "not": { + "required": [ + "error" + ] + }, + "required": [ + "cid", + "xrefs", + "offset", + "truncated" + ] + }, + { + "required": [ + "error" + ] + } +] - added
Output schema / properties / errorAdded value: +{ + "additionalProperties": {}, + "description": "Present when the call failed. Absent on success.", + "properties": { + "code": { + "description": "JSON-RPC error code for this failure.", + "maximum": 9007199254740991, + "minimum": -9007199254740991, + "type": "integer" + }, + "data": { + "additionalProperties": {}, + "properties": { + "reason": { + "description": "Machine-readable failure mode.", + "type": "string" + }, + "recovery": { + "additionalProperties": {}, + "description": "Actionable next step for the caller.", + "properties": { + "hint": { + "type": "string" + } + }, + "required": [ + "hint" + ], + "type": "object" + }, + "retryable": { + "description": "Whether retrying may succeed.", + "type": "boolean" + } + }, + "type": "object" + }, + "message": { + "description": "Human-readable description of what went wrong.", + "type": "string" + } + }, + "required": [ + "code", + "message" + ], + "type": "object" +} - added
Output schema / properties / truncatedAdded value: +{ + "description": "True when at least one requested type has IDs remaining past this page. Which types, and how many IDs each holds in total, is in xrefs[].truncated / xrefs[].totalAvailable.", + "type": "boolean" +} - removed
Output schema / requiredRemoved value: -[ - "cid", - "xrefs", - "offset" -]
- Changed
pubchem_get_summary6 fields changed- changed
Input schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Input schema / additionalPropertiesAdded value: +false - changed
Output schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Output schema / anyOfAdded value: +[ + { + "not": { + "required": [ + "error" + ] + }, + "required": [ + "entityType", + "summaries", + "requestedCount", + "foundCount" + ] + }, + { + "required": [ + "error" + ] + } +] - added
Output schema / properties / errorAdded value: +{ + "additionalProperties": {}, + "description": "Present when the call failed. Absent on success.", + "properties": { + "code": { + "description": "JSON-RPC error code for this failure.", + "maximum": 9007199254740991, + "minimum": -9007199254740991, + "type": "integer" + }, + "data": { + "additionalProperties": {}, + "properties": { + "reason": { + "description": "Machine-readable failure mode.", + "type": "string" + }, + "recovery": { + "additionalProperties": {}, + "description": "Actionable next step for the caller.", + "properties": { + "hint": { + "type": "string" + } + }, + "required": [ + "hint" + ], + "type": "object" + }, + "retryable": { + "description": "Whether retrying may succeed.", + "type": "boolean" + } + }, + "type": "object" + }, + "message": { + "description": "Human-readable description of what went wrong.", + "type": "string" + } + }, + "required": [ + "code", + "message" + ], + "type": "object" +} - removed
Output schema / requiredRemoved value: -[ - "entityType", - "summaries", - "requestedCount", - "foundCount" -]
- Changed
pubchem_search_assays6 fields changed- changed
Input schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Input schema / additionalPropertiesAdded value: +false - changed
Output schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Output schema / anyOfAdded value: +[ + { + "not": { + "required": [ + "error" + ] + }, + "required": [ + "aids", + "targetType", + "targetQuery", + "totalFound", + "offset" + ] + }, + { + "required": [ + "error" + ] + } +] - added
Output schema / properties / errorAdded value: +{ + "additionalProperties": {}, + "description": "Present when the call failed. Absent on success.", + "properties": { + "code": { + "description": "JSON-RPC error code for this failure.", + "maximum": 9007199254740991, + "minimum": -9007199254740991, + "type": "integer" + }, + "data": { + "additionalProperties": {}, + "properties": { + "reason": { + "description": "Machine-readable failure mode. Declared by this tool: `blank_target_query`: targetQuery is empty or whitespace-only `invalid_geneid_query`: targetType is \"geneid\" but targetQuery is not a positive integer Other values are possible when a failure originates below the handler.", + "examples": [ + "blank_target_query", + "invalid_geneid_query" + ], + "type": "string" + }, + "recovery": { + "additionalProperties": {}, + "description": "Actionable next step for the caller.", + "properties": { + "hint": { + "type": "string" + } + }, + "required": [ + "hint" + ], + "type": "object" + }, + "retryable": { + "description": "Whether retrying may succeed.", + "type": "boolean" + } + }, + "type": "object" + }, + "message": { + "description": "Human-readable description of what went wrong.", + "type": "string" + } + }, + "required": [ + "code", + "message" + ], + "type": "object" +} - removed
Output schema / requiredRemoved value: -[ - "aids", - "targetType", - "targetQuery", - "totalFound", - "offset" -]
- Changed
pubchem_search_compounds6 fields changed- changed
Input schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Input schema / additionalPropertiesAdded value: +false - changed
Output schema / $schemaPrevious value: -"http://json-schema.org/draft-07/schema#"New value: +"https://json-schema.org/draft/2020-12/schema" - added
Output schema / anyOfAdded value: +[ + { + "not": { + "required": [ + "error" + ] + }, + "required": [ + "results", + "searchType", + "offset" + ] + }, + { + "required": [ + "error" + ] + } +] - added
Output schema / properties / errorAdded value: +{ + "additionalProperties": {}, + "description": "Present when the call failed. Absent on success.", + "properties": { + "code": { + "description": "JSON-RPC error code for this failure.", + "maximum": 9007199254740991, + "minimum": -9007199254740991, + "type": "integer" + }, + "data": { + "additionalProperties": {}, + "properties": { + "reason": { + "description": "Machine-readable failure mode. Declared by this tool: `missing_identifier_args`: searchType is \"identifier\" but identifierType or identifiers were omitted `missing_formula`: searchType is \"formula\" but the formula field was omitted `missing_structure_args`: substructure/superstructure/similarity search missing query or queryType `invalid_cid_query`: structure/similarity search with queryType \"cid\" but query is not a positive integer CID Other values are possible when a failure originates below the handler.", + "examples": [ + "missing_identifier_args", + "missing_formula", + "missing_structure_args", + "invalid_cid_query" + ], + "type": "string" + }, + "recovery": { + "additionalProperties": {}, + "description": "Actionable next step for the caller.", + "properties": { + "hint": { + "type": "string" + } + }, + "required": [ + "hint" + ], + "type": "object" + }, + "retryable": { + "description": "Whether retrying may succeed.", + "type": "boolean" + } + }, + "type": "object" + }, + "message": { + "description": "Human-readable description of what went wrong.", + "type": "string" + } + }, + "required": [ + "code", + "message" + ], + "type": "object" +} - removed
Output schema / requiredRemoved value: -[ - "results", - "searchType", - "offset" -]
9 tool updates
v0.6.0- Changed
pubchem_get_bioactivity10 fields changed- changed
Input schema / properties / maxResults / descriptionPrevious value: -"Max assay results to return (1-100). Well-studied compounds have thousands of records. Default: 20."New value: +"Max assay results to return per page (1-100). Well-studied compounds have thousands of records; use offset to reach the ones past this page. Default: 20." - changed
Input schema / properties / maxResults / typePrevious value: -"number"New value: +"integer" - added
Input schema / properties / offsetAdded value: +{ + "default": 0, + "description": "Zero-based index of the first assay to return, applied after the outcome and target filters. Pass the nextOffset from a previous call to read the following page. Default: 0.", + "maximum": 9007199254740991, + "minimum": 0, + "type": "integer" +} - changed
Output schema / properties / filteredCount / descriptionPrevious value: -"Assays matching the outcome and target filters, before the maxResults cap."New value: +"Exact number of assays matching the outcome and target filters, across all pages." - added
Output schema / properties / nextOffsetAdded value: +{ + "description": "Offset to pass on the next call to continue past this page. Omitted when no further assays match.", + "type": "number" +} - added
Output schema / properties / offsetAdded value: +{ + "description": "Zero-based index of the first assay returned.", + "type": "number" +} - changed
Output schema / properties / returnedCount / descriptionPrevious value: -"Assays returned after the maxResults cap."New value: +"Assays returned on this page." - changed
Output schema / properties / shown / descriptionPrevious value: -"Assays returned after the maxResults cap."New value: +"Assays returned on this page." - changed
Output schema / properties / truncated / descriptionPrevious value: -"True when results were capped at maxResults — more matching assays exist."New value: +"True when matching assays remain past this page." - changed
Output schema / requiredPrevious value: -[ - "cid", - "totalAssays", - "activeCount", - "inactiveCount", - "results", - "outcomeFilter", - "filteredCount", - "returnedCount" -]New value: +[ + "cid", + "totalAssays", + "activeCount", + "inactiveCount", + "results", + "outcomeFilter", + "filteredCount", + "returnedCount", + "offset" +]
- Changed
pubchem_get_compound_3d_structure1 field changed- changed
Input schema / properties / includeAlternateConformerIds / descriptionPrevious value: -"List the IDs of additional computed conformers beyond the default. Adds one extra API call. Default: false."New value: +"List the IDs of additional computed conformers beyond the default. Slower than the default response. Default: false."
- Changed
pubchem_get_compound_details20 fields changed- changed
Input schema / properties / cids / descriptionPrevious value: -"PubChem Compound IDs to fetch (1-100). Batched efficiently. Resolve from names/SMILES with pubchem_search_compounds."New value: +"PubChem Compound IDs to fetch (1-100). Resolve from names/SMILES with pubchem_search_compounds." - added
Input schema / properties / descriptionOffsetAdded value: +{ + "default": 0, + "description": "Zero-based index of the first description to return within each compound's description list. The same offset is applied to every compound in the batch. Pass the nextDescriptionOffset from a previous call to read the following page. Default: 0.", + "maximum": 9007199254740991, + "minimum": 0, + "type": "integer" +} - changed
Input schema / properties / includeClassification / descriptionPrevious value: -"Include pharmacological classification: FDA Established Pharmacologic Classes, mechanisms of action, MeSH classes, and ATC codes. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without classification."New value: +"Include pharmacological classification: FDA Established Pharmacologic Classes, mechanisms of action, MeSH classes, and ATC codes. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without classification and are listed in the response's skippedCids." - changed
Input schema / properties / includeDescription / descriptionPrevious value: -"Include textual descriptions (pharmacology, mechanism, therapeutic use) attributed by source. Well-studied compounds have many overlapping summaries — capped via maxDescriptions. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without descriptions."New value: +"Include textual descriptions (pharmacology, mechanism, therapeutic use) attributed by source. Well-studied compounds have many overlapping summaries — paged via descriptionOffset/maxDescriptions. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without descriptions and are listed in the response's skippedCids." - changed
Input schema / properties / includeDrugLikeness / descriptionPrevious value: -"Compute drug-likeness assessment: Lipinski Rule of Five (MW, XLogP, HBD, HBA) and Veber rules (TPSA, rotatable bonds). No extra API calls — computed from properties."New value: +"Compute drug-likeness assessment: Lipinski Rule of Five (MW, XLogP, HBD, HBA) and Veber rules (TPSA, rotatable bonds). Computed from the returned properties, so it adds no latency." - changed
Input schema / properties / includeSynonyms / descriptionPrevious value: -"Fetch all known names and synonyms (trade names, systematic names, registry numbers). One API call per CID — slower than the property batch for large CID lists."New value: +"Fetch known names and synonyms (trade names, systematic names, registry numbers), paged via synonymOffset/maxSynonyms. Fetched for every found CID in the batch. Slower for large CID lists." - changed
Input schema / properties / maxDescriptions / descriptionPrevious value: -"Max number of distinct description entries per compound (1-20). PubChem returns near-duplicate summaries from many depositors; we dedup and cap to keep responses focused. Default: 3."New value: +"Max number of distinct description entries per compound per page (1-20). PubChem returns near-duplicate summaries from many depositors; duplicates are collapsed before this cap applies. Default: 3." - changed
Input schema / properties / maxSynonyms / descriptionPrevious value: -"Max synonyms returned per compound (1-100). PubChem lists hundreds for common drugs; capped to keep the response focused. Default: 20."New value: +"Max synonyms returned per compound per page (1-100). PubChem lists hundreds for common drugs; use synonymOffset to reach the ones past this page. Default: 20." - added
Input schema / properties / synonymOffsetAdded value: +{ + "default": 0, + "description": "Zero-based index of the first synonym to return within each compound's synonym list. The same offset is applied to every compound in the batch. Pass the nextSynonymOffset from a previous call to read the following page. Default: 0.", + "maximum": 9007199254740991, + "minimum": 0, + "type": "integer" +} - changed
Output schema / properties / compounds / items / properties / descriptions / descriptionPrevious value: -"Textual descriptions, deduplicated and capped at maxDescriptions. Each entry carries optional source attribution."New value: +"Textual descriptions on this page, deduplicated then windowed by descriptionOffset/maxDescriptions. Each entry carries optional source attribution. Empty when descriptionOffset runs past descriptionsTotal." - changed
Output schema / properties / compounds / items / properties / descriptionsTotal / descriptionPrevious value: -"Total distinct descriptions available before truncation. Larger than descriptions.length when more sources exist — increase maxDescriptions to see them."New value: +"Total distinct descriptions available for this compound, across all pages. Larger than descriptions.length when more sources exist — raise maxDescriptions or page with descriptionOffset to see them." - changed
Output schema / properties / compounds / items / properties / synonyms / descriptionPrevious value: -"Known names and synonyms."New value: +"Known names and synonyms on this page, windowed by synonymOffset/maxSynonyms. Empty when synonymOffset runs past synonymsTotal." - changed
Output schema / properties / compounds / items / properties / synonymsTotal / descriptionPrevious value: -"Total synonyms available before truncation. Larger than synonyms.length when more exist — increase maxSynonyms to see them."New value: +"Total synonyms available for this compound, across all pages. Larger than synonyms.length when more exist — raise maxSynonyms or page with synonymOffset to see them." - added
Output schema / properties / descriptionOffsetAdded value: +{ + "description": "Zero-based index of the first description returned within each compound's list. Present when includeDescription is true.", + "type": "number" +} - added
Output schema / properties / enrichedCidsAdded value: +{ + "description": "CIDs whose descriptions and classification were fetched. Present only when the batch exceeded the per-call fan-out limit and other CIDs were skipped.", + "items": { + "type": "number" + }, + "type": "array" +} - added
Output schema / properties / nextDescriptionOffsetAdded value: +{ + "description": "descriptionOffset to pass on the next call to continue past this page. Omitted when no compound in the batch has further descriptions.", + "type": "number" +} - added
Output schema / properties / nextSynonymOffsetAdded value: +{ + "description": "synonymOffset to pass on the next call to continue past this page. Omitted when no compound in the batch has further synonyms.", + "type": "number" +} - added
Output schema / properties / noticeAdded value: +{ + "description": "Recovery guidance covering the skipped CIDs, an offset that runs past every compound, and pages that remain. Absent when nothing was skipped or truncated.", + "type": "string" +} - added
Output schema / properties / skippedCidsAdded value: +{ + "description": "CIDs found in PubChem whose descriptions and classification were NOT fetched because the batch exceeded the per-call fan-out limit. Their absence from a record means \"not requested\", not \"PubChem has none\" — re-request these CIDs in a follow-up call. Present only when CIDs were skipped.", + "items": { + "type": "number" + }, + "type": "array" +} - added
Output schema / properties / synonymOffsetAdded value: +{ + "description": "Zero-based index of the first synonym returned within each compound's list. Present when includeSynonyms is true.", + "type": "number" +}
- Changed
pubchem_get_compound_interactions8 fields changed- changed
Input schema / properties / maxEntries / descriptionPrevious value: -"Max entries per kind (1-50). Well-studied drugs have a long tail of interactions. Default: 10."New value: +"Max entries per kind per page (1-50). Well-studied drugs have a long tail of interactions; use offset to reach the ones past this page. Default: 10." - added
Input schema / properties / offsetAdded value: +{ + "default": 0, + "description": "Zero-based start position within each requested kind, counted in source records rather than returned entries. The same offset applies to every kind in the call, and the kinds advance at different rates — when paging past the first page, request one kind per call and pass that kind's nextOffset. Default: 0.", + "maximum": 2147483646, + "minimum": 0, + "type": "integer" +} - removed
Output schema / properties / entries / items / properties / severityRemoved value: -{ - "description": "Raw severity as the source reports it — not normalized across sources, and frequently unset (most sources embed severity in the statement text).", - "type": "string" -} - added
Output schema / properties / nextOffsetAdded value: +{ + "description": "Offset to pass on the next call, reported when exactly one requested kind has records remaining. Omitted when none do, and when several do — those advance to different positions, so read paging[].nextOffset instead.", + "type": "number" +} - changed
Output schema / properties / notice / descriptionPrevious value: -"Guidance when no interaction data was found for the requested kinds."New value: +"Guidance when a kind failed, when no interaction data was found, when the offset runs past every requested kind, or when further pages remain. Absent when this page is complete and every kind resolved." - added
Output schema / properties / offsetAdded value: +{ + "description": "Zero-based start position read within each requested kind.", + "type": "number" +} - added
Output schema / properties / pagingAdded value: +{ + "description": "Per-kind page position, one entry per requested kind that was retrieved. A kind listed in failedKinds is absent — its position is unknown, not exhausted.", + "items": { + "additionalProperties": false, + "description": "Page position for one interaction kind.", + "properties": { + "kind": { + "description": "Interaction category this page covers.", + "enum": [ + "drug-drug", + "drug-food", + "target" + ], + "type": "string" + }, + "nextOffset": { + "description": "Offset to pass on the next call to continue this kind past the current page. Omitted when no records remain.", + "type": "number" + }, + "returnedCount": { + "description": "Interaction entries returned for this kind.", + "type": "number" + }, + "totalRecords": { + "description": "Source records available for this kind, across all pages. Entries are derived from these records and can be fewer: a \"target\" record naming no molecular target and a \"drug-drug\" record carrying no statement both yield nothing, and duplicate measurements collapse within a page. Pages divide the records, not the entries, so a duplicate split across two pages is reported on both.", + "type": "number" + }, + "truncated": { + "description": "True when source records remain for this kind past the current page.", + "type": "boolean" + } + }, + "required": [ + "kind", + "returnedCount", + "totalRecords", + "truncated" + ], + "type": "object" + }, + "type": "array" +} - changed
Output schema / requiredPrevious value: -[ - "cid", - "entries", - "requestedKinds", - "returnedCount" -]New value: +[ + "cid", + "entries", + "paging", + "requestedKinds", + "returnedCount", + "offset" +]
- Changed
pubchem_get_compound_safety6 fields changed- changed
Output schema / properties / notice / descriptionPrevious value: -"Cross-tool guidance when one or more CIDs have no GHS data, pointing to an alternative source."New value: +"Recovery guidance when one or more CIDs returned no GHS data, listing the unrecognized CIDs to verify separately from the CIDs that exist but carry no deposited classification." - added
Output schema / properties / results / items / properties / ghs / properties / precautionaryStatements / items / properties / decodedAdded value: +{ + "description": "Whether \"statement\" carries the standard text. False for codes needing label-specific fill text the depositor must supply (disposal method, firefighting agent, first-aid reference) and for codes outside the decoder table; the code itself is still authoritative.", + "type": "boolean" +} - changed
Output schema / properties / results / items / properties / ghs / properties / precautionaryStatements / items / properties / statement / descriptionPrevious value: -"Precautionary statement text."New value: +"Standard precautionary statement text for the code. Empty string when \"decoded\" is false — PubChem deposits P-codes without text, so a blank statement means the code was not decoded, never that the depositor supplied an empty statement." - changed
Output schema / properties / results / items / properties / ghs / properties / precautionaryStatements / items / requiredPrevious value: -[ - "code", - "statement" -]New value: +[ + "code", + "statement", + "decoded" +] - added
Output schema / properties / results / items / properties / statusAdded value: +{ + "description": "Outcome for this CID. \"ok\": GHS data returned. \"no_ghs_data\": the compound exists in PubChem but has no deposited GHS classification. \"cid_not_found\": PubChem has no record for this CID at all — the identifier is wrong, so verify it with pubchem_search_compounds rather than concluding the compound is unclassified.", + "enum": [ + "ok", + "no_ghs_data", + "cid_not_found" + ], + "type": "string" +} - changed
Output schema / properties / results / items / requiredPrevious value: -[ - "cid", - "hasData" -]New value: +[ + "cid", + "hasData", + "status" +]
- Changed
pubchem_get_compound_xrefs10 fields changed- changed
Input schema / properties / maxPerType / descriptionPrevious value: -"Max IDs to return per xref type (1-500). A compound may have thousands of PubMed references. Total count always reported. Default: 50."New value: +"Max IDs to return per xref type per page (1-500). A compound may have thousands of PubMed references; use offset to reach the ones past this page. Total count always reported. Default: 50." - changed
Input schema / properties / maxPerType / typePrevious value: -"number"New value: +"integer" - added
Input schema / properties / offsetAdded value: +{ + "default": 0, + "description": "Zero-based index of the first ID to return within each xref type. The same offset is applied to every requested type. Pass the nextOffset from a previous call to read the following page. Default: 0.", + "maximum": 9007199254740991, + "minimum": 0, + "type": "integer" +} - added
Output schema / properties / nextOffsetAdded value: +{ + "description": "Offset to pass on the next call to continue past this page. Omitted when no requested type has further IDs.", + "type": "number" +} - changed
Output schema / properties / notice / descriptionPrevious value: -"Recovery guidance when every requested xref type returned zero IDs — hints to verify the CID. Absent when any cross-references were found."New value: +"Recovery guidance when every requested xref type returned zero IDs, when the offset runs past every type, or when further pages remain. Absent when this page is complete and non-empty." - added
Output schema / properties / offsetAdded value: +{ + "description": "Zero-based index of the first ID returned within each type.", + "type": "number" +} - changed
Output schema / properties / xrefs / items / properties / ids / descriptionPrevious value: -"Cross-reference IDs (capped by maxPerType)."New value: +"Cross-reference IDs on this page (window of offset + maxPerType)." - changed
Output schema / properties / xrefs / items / properties / totalAvailable / descriptionPrevious value: -"Total IDs available before truncation."New value: +"Total IDs available for this type, across all pages." - changed
Output schema / properties / xrefs / items / properties / truncated / descriptionPrevious value: -"Whether results were truncated."New value: +"True when IDs for this type remain past the current page." - changed
Output schema / requiredPrevious value: -[ - "cid", - "xrefs" -]New value: +[ + "cid", + "xrefs", + "offset" +]
- Changed
pubchem_get_summary1 field changed- changed
Output schema / properties / summaries / items / properties / data / properties / lineage / descriptionPrevious value: -"Parent taxonomy lineage (taxonomy summaries)."New value: +"Taxonomic lineage ordered from the most inclusive rank to the most specific, e.g. [\"Eukaryota\", \"Metazoa\", \"Chordata\"] (taxonomy summaries). Ranks that do not apply to the entity are omitted."
- Changed
pubchem_search_assays10 fields changed- changed
Input schema / properties / maxResults / descriptionPrevious value: -"Max AIDs to return (1-200). Popular targets may have thousands of assays. Default: 50."New value: +"Max AIDs to return per page (1-200). Popular targets may have thousands of assays; use offset to reach the ones past this page. Default: 50." - changed
Input schema / properties / maxResults / typePrevious value: -"number"New value: +"integer" - added
Input schema / properties / offsetAdded value: +{ + "default": 0, + "description": "Zero-based index of the first AID to return. Pass the nextOffset from a previous call to read the following page. Default: 0.", + "maximum": 9007199254740991, + "minimum": 0, + "type": "integer" +} - added
Output schema / properties / nextOffsetAdded value: +{ + "description": "Offset to pass on the next call to continue past this page. Omitted when no further AIDs match.", + "type": "number" +} - changed
Output schema / properties / notice / descriptionPrevious value: -"Recovery guidance when no assays matched — echoes the target and suggests alternative search types. Absent when assays were returned."New value: +"Recovery guidance when no assays matched, when the offset runs past the result set, or when further pages remain. Absent when this page is complete and non-empty." - added
Output schema / properties / offsetAdded value: +{ + "description": "Zero-based index of the first AID returned.", + "type": "number" +} - changed
Output schema / properties / shown / descriptionPrevious value: -"AIDs returned after the maxResults cap."New value: +"AIDs returned on this page." - changed
Output schema / properties / totalFound / descriptionPrevious value: -"Total AIDs found before the maxResults cap."New value: +"Total AIDs found for this target, across all pages." - changed
Output schema / properties / truncated / descriptionPrevious value: -"True when AIDs were capped at maxResults — more assays exist than returned."New value: +"True when matching AIDs remain past this page." - changed
Output schema / requiredPrevious value: -[ - "aids", - "targetType", - "targetQuery", - "totalFound" -]New value: +[ + "aids", + "targetType", + "targetQuery", + "totalFound", + "offset" +]
- Changed
pubchem_search_compounds11 fields changed- changed
Input schema / properties / maxResults / descriptionPrevious value: -"Maximum CIDs to return (1-200). Default: 20."New value: +"Maximum CIDs to return per page (1-200). Use offset to reach matches past this page. Default: 20." - changed
Input schema / properties / maxResults / typePrevious value: -"number"New value: +"integer" - added
Input schema / properties / offsetAdded value: +{ + "default": 0, + "description": "Zero-based index of the first CID to return. Pass the nextOffset from a previous call to read the following page. Identifier lookups resolve every match up front, so paging them is free; formula, substructure, superstructure, and similarity searches have to ask PubChem for offset + maxResults records to reach a page, so deep pages cost progressively more upstream — hence the 10000 ceiling. Default: 0.", + "maximum": 10000, + "minimum": 0, + "type": "integer" +} - added
Output schema / properties / nextOffsetAdded value: +{ + "description": "Offset to pass on the next call to continue past this page. Omitted when no further matches remain.", + "type": "number" +} - changed
Output schema / properties / notice / descriptionPrevious value: -"Recovery guidance when no compounds matched — echoes search strategy and suggests how to broaden. Absent when results were returned."New value: +"Recovery guidance when no compounds matched, when the offset runs past the matches observed, when identifiers failed to resolve, or when further pages remain. Absent when this page is complete and every identifier resolved." - added
Output schema / properties / offsetAdded value: +{ + "description": "Zero-based index of the first CID returned.", + "type": "number" +} - changed
Output schema / properties / shown / descriptionPrevious value: -"CIDs returned after the maxResults cap."New value: +"CIDs returned on this page." - changed
Output schema / properties / totalFound / descriptionPrevious value: -"Total CIDs found before the maxResults cap."New value: +"Exact number of matching CIDs across all pages. Omitted when a formula, substructure, superstructure, or similarity search saturated the records it requested — PubChem returns no match count for those, so totalFoundAtLeast reports a floor instead." - added
Output schema / properties / totalFoundAtLeastAdded value: +{ + "description": "Lower bound on matching CIDs, reported in place of totalFound when the exact count is unavailable. At least this many match, and the true total may be higher; page further with offset to observe more.", + "type": "number" +} - changed
Output schema / properties / truncated / descriptionPrevious value: -"True when CIDs were capped at maxResults — more matches exist than returned."New value: +"True when matching CIDs remain past this page." - changed
Output schema / requiredPrevious value: -[ - "results", - "searchType", - "totalFound" -]New value: +[ + "results", + "searchType", + "offset" +]
4 tool updates
v0.2.5- Changed
pubchem_get_compound_3d_structure10 fields changed- added
Input schema / properties / includeRawSdfAdded value: +{ + "default": false, + "description": "For format=\"sdf\", return the complete raw V2000 SDF even when it exceeds the safe line cap. Default false: an SDF longer than 500 lines is line-capped with disclosure. No effect when format=\"json\".", + "type": "boolean" +} - added
Input schema / properties / maxAtomsAdded value: +{ + "description": "Cap the atoms returned in the format=\"json\" preview. atomCount always reports the full total; omitted rows are disclosed via the truncated/shownAtoms enrichment. Defaults to the first 200 atoms.", + "exclusiveMinimum": 0, + "maximum": 9007199254740991, + "type": "integer" +} - added
Input schema / properties / maxBondsAdded value: +{ + "description": "Cap the bonds returned in the format=\"json\" preview. bondCount always reports the full total; omitted rows are disclosed via the truncated/shownBonds enrichment. Defaults to the first 200 bonds.", + "exclusiveMinimum": 0, + "maximum": 9007199254740991, + "type": "integer" +} - added
Output schema / properties / atomCapAdded value: +{ + "description": "The atom cap applied (explicit maxAtoms or the safe default), when the atom list was capped.", + "type": "number" +} - added
Output schema / properties / bondCapAdded value: +{ + "description": "The bond cap applied (explicit maxBonds or the safe default), when the bond list was capped.", + "type": "number" +} - added
Output schema / properties / noticeAdded value: +{ + "description": "Guidance naming which lists were capped and how to widen them.", + "type": "string" +} - added
Output schema / properties / shownAtomsAdded value: +{ + "description": "Atoms returned after the cap, when fewer than atomCount. Raise maxAtoms for more.", + "type": "number" +} - added
Output schema / properties / shownBondsAdded value: +{ + "description": "Bonds returned after the cap, when fewer than bondCount. Raise maxBonds for more.", + "type": "number" +} - added
Output schema / properties / shownSdfLinesAdded value: +{ + "description": "SDF lines returned when format=\"sdf\" and the raw text was line-capped. Set includeRawSdf for the full record.", + "type": "number" +} - added
Output schema / properties / truncatedAdded value: +{ + "description": "True when the atom list, bond list, or raw SDF was capped below its total. atomCount/bondCount always report the full totals.", + "type": "boolean" +}
- Changed
pubchem_get_compound_details2 fields changed- added
Input schema / properties / maxSynonymsAdded value: +{ + "default": 20, + "description": "Max synonyms returned per compound (1-100). PubChem lists hundreds for common drugs; capped to keep the response focused. Default: 20.", + "maximum": 100, + "minimum": 1, + "type": "integer" +} - added
Output schema / properties / compounds / items / properties / synonymsTotalAdded value: +{ + "description": "Total synonyms available before truncation. Larger than synonyms.length when more exist — increase maxSynonyms to see them.", + "type": "number" +}
- Changed
pubchem_get_compound_xrefs1 field changed- added
Output schema / properties / noticeAdded value: +{ + "description": "Recovery guidance when every requested xref type returned zero IDs — hints to verify the CID. Absent when any cross-references were found.", + "type": "string" +}
- Changed
pubchem_search_compounds1 field changed- added
Output schema / properties / unresolvedIdentifiersAdded value: +{ + "description": "Identifier-mode only: input identifiers that resolved to no CID. Omitted when every identifier resolved and for non-identifier searches.", + "items": { + "type": "string" + }, + "type": "array" +}
3 tool updates
v0.2.4- Changed
pubchem_get_bioactivity3 fields changed- added
Output schema / properties / capAdded value: +{ + "description": "The maxResults cap that was applied.", + "type": "number" +} - added
Output schema / properties / shownAdded value: +{ + "description": "Assays returned after the maxResults cap.", + "type": "number" +} - added
Output schema / properties / truncatedAdded value: +{ + "description": "True when results were capped at maxResults — more matching assays exist.", + "type": "boolean" +}
- Changed
pubchem_search_assays3 fields changed- added
Output schema / properties / capAdded value: +{ + "description": "The maxResults cap that was applied.", + "type": "number" +} - added
Output schema / properties / shownAdded value: +{ + "description": "AIDs returned after the maxResults cap.", + "type": "number" +} - added
Output schema / properties / truncatedAdded value: +{ + "description": "True when AIDs were capped at maxResults — more assays exist than returned.", + "type": "boolean" +}
- Changed
pubchem_search_compounds3 fields changed- added
Output schema / properties / capAdded value: +{ + "description": "The maxResults cap that was applied.", + "type": "number" +} - added
Output schema / properties / shownAdded value: +{ + "description": "CIDs returned after the maxResults cap.", + "type": "number" +} - added
Output schema / properties / truncatedAdded value: +{ + "description": "True when CIDs were capped at maxResults — more matches exist than returned.", + "type": "boolean" +}
5 tool updates
v0.2.2- Changed
pubchem_get_bioactivity8 fields changed- added
Input schema / properties / targetAccessionAdded value: +{ + "description": "Filter to assays against this target protein accession (UniProt/GenBank), e.g. \"P35354\". Obtain accessions from pubchem_search_assays or the targetAccession field of an unfiltered result here.", + "type": "string" +} - added
Input schema / properties / targetGeneIdAdded value: +{ + "description": "Filter to assays against this NCBI Gene ID. Obtain Gene IDs from pubchem_search_assays or the targetGeneId field of an unfiltered result here. Combine with outcomeFilter=\"active\" to answer \"is this compound active against target T?\".", + "exclusiveMinimum": 0, + "maximum": 9007199254740991, + "type": "integer" +} - added
Output schema / properties / filteredCountAdded value: +{ + "description": "Assays matching the outcome and target filters, before the maxResults cap.", + "type": "number" +} - added
Output schema / properties / noticeAdded value: +{ + "description": "Recovery guidance when the filter yields no results or the compound has no bioactivity data.", + "type": "string" +} - added
Output schema / properties / outcomeFilterAdded value: +{ + "description": "Outcome filter applied: active, inactive, or all.", + "type": "string" +} - added
Output schema / properties / returnedCountAdded value: +{ + "description": "Assays returned after the maxResults cap.", + "type": "number" +} - added
Output schema / properties / targetFilterAdded value: +{ + "description": "Target filter applied (gene ID and/or protein accession), when set.", + "type": "string" +} - changed
Output schema / requiredPrevious value: -[ - "cid", - "totalAssays", - "activeCount", - "inactiveCount", - "results" -]New value: +[ + "cid", + "totalAssays", + "activeCount", + "inactiveCount", + "results", + "outcomeFilter", + "filteredCount", + "returnedCount" +]
- Added
pubchem_get_compound_3d_structure - Added
pubchem_get_compound_interactions - Changed
pubchem_get_compound_safety12 fields changed- removed
Input schema / properties / cidRemoved value: -{ - "description": "PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds.", - "exclusiveMinimum": 0, - "maximum": 9007199254740991, - "type": "integer" -} - added
Input schema / properties / cidsAdded value: +{ + "description": "PubChem Compound IDs to fetch safety data for (1-25). Resolve from names/SMILES with pubchem_search_compounds.", + "items": { + "exclusiveMinimum": 0, + "maximum": 9007199254740991, + "type": "integer" + }, + "maxItems": 25, + "minItems": 1, + "type": "array" +} - changed
Input schema / requiredPrevious value: -[ - "cid" -]New value: +[ + "cids" +] - removed
Output schema / properties / cidRemoved value: -{ - "description": "PubChem Compound ID.", - "type": "number" -} - removed
Output schema / properties / ghsRemoved value: -{ - "additionalProperties": false, - "description": "GHS classification data.", - "properties": { - "hazardStatements": { - "description": "GHS hazard statements.", - "items": { - "additionalProperties": false, - "description": "GHS hazard statement entry.", - "properties": { - "code": { - "description": "H-code (e.g. \"H225\").", - "type": "string" - }, - "statement": { - "description": "Hazard statement text.", - "type": "string" - } - }, - "required": [ - "code", - "statement" - ], - "type": "object" - }, - "type": "array" - }, - "pictograms": { - "description": "GHS pictogram labels (e.g. \"Flammable\", \"Toxic\").", - "items": { - "type": "string" - }, - "type": "array" - }, - "precautionaryStatements": { - "description": "GHS precautionary statements.", - "items": { - "additionalProperties": false, - "description": "GHS precautionary statement entry.", - "properties": { - "code": { - "description": "P-code (e.g. \"P210\").", - "type": "string" - }, - "statement": { - "description": "Precautionary statement text.", - "type": "string" - } - }, - "required": [ - "code", - "statement" - ], - "type": "object" - }, - "type": "array" - }, - "signalWord": { - "description": "GHS signal word: \"Danger\" or \"Warning\".", - "type": "string" - } - }, - "required": [ - "pictograms", - "hazardStatements", - "precautionaryStatements" - ], - "type": "object" -} - removed
Output schema / properties / hasDataRemoved value: -{ - "description": "Whether GHS safety data is available for this compound.", - "type": "boolean" -} - added
Output schema / properties / noticeAdded value: +{ + "description": "Cross-tool guidance when one or more CIDs have no GHS data, pointing to an alternative source.", + "type": "string" +} - added
Output schema / properties / requestedCountAdded value: +{ + "description": "CIDs requested.", + "type": "number" +} - added
Output schema / properties / resultsAdded value: +{ + "description": "Safety results, one per requested CID (input order preserved).", + "items": { + "additionalProperties": false, + "description": "Per-CID safety result.", + "properties": { + "cid": { + "description": "PubChem Compound ID.", + "type": "number" + }, + "ghs": { + "additionalProperties": false, + "description": "GHS classification data.", + "properties": { + "hazardStatements": { + "description": "GHS hazard statements.", + "items": { + "additionalProperties": false, + "description": "GHS hazard statement entry.", + "properties": { + "code": { + "description": "H-code (e.g. \"H225\").", + "type": "string" + }, + "statement": { + "description": "Hazard statement text.", + "type": "string" + } + }, + "required": [ + "code", + "statement" + ], + "type": "object" + }, + "type": "array" + }, + "pictograms": { + "description": "GHS pictogram labels (e.g. \"Flammable\", \"Toxic\").", + "items": { + "type": "string" + }, + "type": "array" + }, + "precautionaryStatements": { + "description": "GHS precautionary statements.", + "items": { + "additionalProperties": false, + "description": "GHS precautionary statement entry.", + "properties": { + "code": { + "description": "P-code (e.g. \"P210\").", + "type": "string" + }, + "statement": { + "description": "Precautionary statement text.", + "type": "string" + } + }, + "required": [ + "code", + "statement" + ], + "type": "object" + }, + "type": "array" + }, + "signalWord": { + "description": "GHS signal word: \"Danger\" or \"Warning\".", + "type": "string" + } + }, + "required": [ + "pictograms", + "hazardStatements", + "precautionaryStatements" + ], + "type": "object" + }, + "hasData": { + "description": "Whether GHS safety data is available for this compound.", + "type": "boolean" + }, + "source": { + "description": "Data source attribution.", + "type": "string" + } + }, + "required": [ + "cid", + "hasData" + ], + "type": "object" + }, + "type": "array" +} - removed
Output schema / properties / sourceRemoved value: -{ - "description": "Data source attribution.", - "type": "string" -} - added
Output schema / properties / withDataCountAdded value: +{ + "description": "CIDs with GHS safety data available.", + "type": "number" +} - changed
Output schema / requiredPrevious value: -[ - "cid", - "hasData" -]New value: +[ + "results", + "requestedCount", + "withDataCount" +]
- Changed
pubchem_get_summary4 fields changed- added
Output schema / properties / foundCountAdded value: +{ + "description": "Identifiers resolved to a summary.", + "type": "number" +} - added
Output schema / properties / noticeAdded value: +{ + "description": "Recovery guidance when one or more identifiers were not found.", + "type": "string" +} - added
Output schema / properties / requestedCountAdded value: +{ + "description": "Identifiers requested.", + "type": "number" +} - changed
Output schema / requiredPrevious value: -[ - "entityType", - "summaries" -]New value: +[ + "entityType", + "summaries", + "requestedCount", + "foundCount" +]
8 tool updates
v0.1.22- Changed
pubchem_get_bioactivity6 fields changed- changed
Input schema / properties / cid / descriptionPrevious value: -"PubChem Compound ID."New value: +"PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds." - added
Output schema / properties / results / items / descriptionAdded value: +"Assay result entry." - added
Output schema / properties / results / items / properties / activityValues / items / descriptionAdded value: +"Quantitative activity measurement entry." - changed
Output schema / properties / results / items / properties / activityValues / items / properties / name / descriptionPrevious value: -"Measurement name (e.g. IC50, EC50, Ki)."New value: +"Measurement name (e.g. IC50, EC50, Ki). Omitted when not reported." - changed
Output schema / properties / results / items / properties / activityValues / items / properties / unit / descriptionPrevious value: -"Unit of measurement (e.g. uM, nM)."New value: +"Unit of measurement (e.g. uM, nM). Omitted when not reported." - changed
Output schema / properties / results / items / properties / activityValues / items / requiredPrevious value: -[ - "name", - "value", - "unit" -]New value: +[ + "value" +]
- Changed
pubchem_get_compound_details19 fields changed- changed
Input schema / properties / cids / descriptionPrevious value: -"PubChem Compound IDs to fetch (1-100). Batched efficiently."New value: +"PubChem Compound IDs to fetch (1-100). Batched efficiently. Resolve from names/SMILES with pubchem_search_compounds." - changed
Input schema / properties / includeClassification / descriptionPrevious value: -"Fetch pharmacological classification from PUG View: FDA Established Pharmacologic Classes, mechanisms of action, MeSH classes, and ATC codes. Adds one API call per CID — consider limiting CID count when enabled."New value: +"Include pharmacological classification: FDA Established Pharmacologic Classes, mechanisms of action, MeSH classes, and ATC codes. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without classification." - changed
Input schema / properties / includeDescription / descriptionPrevious value: -"Fetch textual description from PUG View (pharmacology, mechanism, therapeutic use). Adds one API call per CID — consider limiting CID count when enabled."New value: +"Include textual descriptions (pharmacology, mechanism, therapeutic use) attributed by source. Well-studied compounds have many overlapping summaries — capped via maxDescriptions. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without descriptions." - changed
Input schema / properties / includeSynonyms / descriptionPrevious value: -"Fetch all known names and synonyms (trade names, systematic names, registry numbers)."New value: +"Fetch all known names and synonyms (trade names, systematic names, registry numbers). One API call per CID — slower than the property batch for large CID lists." - added
Input schema / properties / maxDescriptionsAdded value: +{ + "default": 3, + "description": "Max number of distinct description entries per compound (1-20). PubChem returns near-duplicate summaries from many depositors; we dedup and cap to keep responses focused. Default: 3.", + "maximum": 20, + "minimum": 1, + "type": "integer" +} - added
Output schema / properties / compounds / items / descriptionAdded value: +"Per-CID compound detail record." - added
Output schema / properties / compounds / items / properties / classification / properties / atcCodes / items / descriptionAdded value: +"ATC code entry with hierarchical description." - removed
Output schema / properties / compounds / items / properties / descriptionRemoved value: -{ - "description": "Textual description from PUG View.", - "type": "string" -} - added
Output schema / properties / compounds / items / properties / descriptionsAdded value: +{ + "description": "Textual descriptions, deduplicated and capped at maxDescriptions. Each entry carries optional source attribution.", + "items": { + "additionalProperties": false, + "description": "Description entry with optional source attribution.", + "properties": { + "source": { + "description": "Depositor source (e.g. \"DrugBank\", \"Wikipedia\", \"ChEBI\").", + "type": "string" + }, + "text": { + "description": "Description text.", + "type": "string" + } + }, + "required": [ + "text" + ], + "type": "object" + }, + "type": "array" +} - added
Output schema / properties / compounds / items / properties / descriptionsTotalAdded value: +{ + "description": "Total distinct descriptions available before truncation. Larger than descriptions.length when more sources exist — increase maxDescriptions to see them.", + "type": "number" +} - changed
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / mw / descriptionPrevious value: -"Molecular weight rule (≤500)."New value: +"Molecular weight rule (≤500 g/mol)." - changed
Output schema / properties / compounds / items / properties / drugLikeness / properties / lipinski / properties / xLogP / descriptionPrevious value: -"XLogP rule (≤5)."New value: +"XLogP rule (≤5; calculated logP)." - added
Output schema / properties / compounds / items / properties / drugLikeness / properties / pass / anyOfAdded value: +[ + { + "type": "boolean" + }, + { + "type": "null" + } +] - changed
Output schema / properties / compounds / items / properties / drugLikeness / properties / pass / descriptionPrevious value: -"Overall drug-likeness pass."New value: +"Overall drug-likeness pass. Null when insufficient properties were available." - removed
Output schema / properties / compounds / items / properties / drugLikeness / properties / pass / typeRemoved value: -"boolean" - changed
Output schema / properties / compounds / items / properties / drugLikeness / properties / veber / properties / tpsa / descriptionPrevious value: -"TPSA rule (≤140)."New value: +"Topological polar surface area rule (≤140 Ų)." - added
Output schema / properties / compounds / items / properties / foundAdded value: +{ + "description": "False when the CID does not exist in PubChem (properties, description, etc. are empty).", + "type": "boolean" +} - changed
Output schema / properties / compounds / items / properties / properties / descriptionPrevious value: -"Requested physicochemical properties."New value: +"Physicochemical properties keyed by name (echoes input.properties or the default core set; drug-likeness inputs are appended automatically when includeDrugLikeness is true)." - changed
Output schema / properties / compounds / items / requiredPrevious value: -[ - "cid", - "properties" -]New value: +[ + "cid", + "found", + "properties" +]
- Changed
pubchem_get_compound_image2 fields changed- changed
Input schema / properties / cid / descriptionPrevious value: -"PubChem Compound ID."New value: +"PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds." - changed
Output schema / properties / mimeType / descriptionPrevious value: -"Image MIME type."New value: +"MIME type — always \"image/png\"."
- Changed
pubchem_get_compound_safety3 fields changed- changed
Input schema / properties / cid / descriptionPrevious value: -"PubChem Compound ID."New value: +"PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds." - added
Output schema / properties / ghs / properties / hazardStatements / items / descriptionAdded value: +"GHS hazard statement entry." - added
Output schema / properties / ghs / properties / precautionaryStatements / items / descriptionAdded value: +"GHS precautionary statement entry."
- Changed
pubchem_get_compound_xrefs7 fields changed- changed
Input schema / properties / cid / descriptionPrevious value: -"PubChem Compound ID."New value: +"PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds." - changed
Input schema / properties / maxPerType / descriptionPrevious value: -"Max IDs to return per xref type (1-500). A compound may have thousands of PubMed references — this cap prevents bloat. Total count always reported. Default: 50."New value: +"Max IDs to return per xref type (1-500). A compound may have thousands of PubMed references. Total count always reported. Default: 50." - changed
Input schema / properties / xrefTypes / descriptionPrevious value: -"Cross-reference types to retrieve. Options: RegistryID, RN (CAS numbers), PubMedID, PatentID, GeneID, ProteinGI, TaxonomyID."New value: +"Cross-reference types to retrieve. String IDs: RegistryID (DSSTox/EPA registry numbers), RN (CAS numbers), PatentID. Numeric IDs: PubMedID, GeneID (NCBI Gene), ProteinGI (legacy NCBI Protein GI), TaxonomyID." - added
Output schema / properties / xrefs / items / descriptionAdded value: +"Cross-reference group for one type." - changed
Output schema / properties / xrefs / items / properties / ids / items / anyOfPrevious value: -[ - { - "type": "string" - }, - { - "type": "number" - } -]New value: +[ + { + "description": "String-form cross-reference ID (e.g. CAS number, patent).", + "type": "string" + }, + { + "description": "Numeric cross-reference ID (e.g. PubMed ID, Gene ID).", + "type": "number" + } +] - added
Output schema / properties / xrefs / items / properties / ids / items / descriptionAdded value: +"Cross-reference identifier — string or number depending on type." - changed
Output schema / properties / xrefs / items / properties / type / descriptionPrevious value: -"Cross-reference type."New value: +"Cross-reference type: RegistryID, RN, PubMedID, PatentID, GeneID, ProteinGI, or TaxonomyID."
- Changed
pubchem_get_summary8 fields changed- changed
Input schema / properties / identifiers / items / anyOfPrevious value: -[ - { - "type": "string" - }, - { - "type": "number" - } -]New value: +[ + { + "description": "String identifier (e.g. UniProt accession).", + "type": "string" + }, + { + "description": "Numeric identifier (e.g. AID, Gene ID, Tax ID).", + "type": "number" + } +] - added
Input schema / properties / identifiers / items / descriptionAdded value: +"Entity identifier — string or number depending on entityType." - added
Output schema / properties / summaries / items / descriptionAdded value: +"Per-identifier summary result." - changed
Output schema / properties / summaries / items / properties / data / additionalPropertiesPrevious value: -{}New value: +false - changed
Output schema / properties / summaries / items / properties / data / descriptionPrevious value: -"Entity summary data (shape varies by type)."New value: +"Entity summary data. Populated fields depend on entityType." - added
Output schema / properties / summaries / items / properties / data / propertiesAdded value: +{ + "aid": { + "description": "Assay ID — present on assay summaries.", + "type": "number" + }, + "commonName": { + "description": "Common name (taxonomy summaries).", + "type": "string" + }, + "description": { + "description": "Descriptive text when available.", + "type": "string" + }, + "geneId": { + "description": "NCBI Gene ID (gene summaries).", + "type": "number" + }, + "lineage": { + "description": "Parent taxonomy lineage (taxonomy summaries).", + "items": { + "type": "string" + }, + "type": "array" + }, + "name": { + "description": "Primary display name.", + "type": "string" + }, + "numActive": { + "description": "Substances marked active (assay summaries).", + "type": "number" + }, + "numSubstances": { + "description": "Substances tested (assay summaries).", + "type": "number" + }, + "proteinAccession": { + "description": "Protein accession (protein summaries).", + "type": "string" + }, + "rank": { + "description": "Taxonomic rank (taxonomy summaries).", + "type": "string" + }, + "scientificName": { + "description": "Scientific name (taxonomy summaries).", + "type": "string" + }, + "sourceName": { + "description": "Data source attribution (assay summaries).", + "type": "string" + }, + "symbol": { + "description": "Gene symbol (gene summaries).", + "type": "string" + }, + "synonyms": { + "description": "Known synonyms / other names.", + "items": { + "type": "string" + }, + "type": "array" + }, + "taxonomy": { + "description": "Taxonomy scientific name (gene/protein summaries).", + "type": "string" + }, + "taxonomyId": { + "description": "NCBI Taxonomy ID (gene/protein/taxonomy summaries).", + "type": "number" + } +} - removed
Output schema / properties / summaries / items / properties / data / propertyNamesRemoved value: -{ - "type": "string" -} - changed
Output schema / properties / summaries / items / properties / identifier / anyOfPrevious value: -[ - { - "type": "string" - }, - { - "type": "number" - } -]New value: +[ + { + "description": "String identifier (e.g. UniProt accession).", + "type": "string" + }, + { + "description": "Numeric identifier (e.g. AID, Gene ID, Tax ID).", + "type": "number" + } +]
- Changed
pubchem_search_assays4 fields changed- added
Output schema / properties / noticeAdded value: +{ + "description": "Recovery guidance when no assays matched — echoes the target and suggests alternative search types. Absent when assays were returned.", + "type": "string" +} - changed
Output schema / properties / targetType / descriptionPrevious value: -"Target identifier type used."New value: +"Target identifier type used: genesymbol, proteinname, geneid, or proteinaccession." - changed
Output schema / properties / totalFound / descriptionPrevious value: -"Total AIDs found."New value: +"Total AIDs found before the maxResults cap." - changed
Output schema / requiredPrevious value: -[ - "targetType", - "targetQuery", - "totalFound", - "aids" -]New value: +[ + "aids", + "targetType", + "targetQuery", + "totalFound" +]
- Changed
pubchem_search_compounds9 fields changed- changed
Input schema / properties / identifiers / descriptionPrevious value: -"Required for identifier search. Array of identifiers to resolve (1-25). Examples: [\"aspirin\", \"ibuprofen\"] for name, [\"CC(=O)OC1=CC=CC=C1C(=O)O\"] for SMILES."New value: +"Required for identifier search. Array of identifiers to resolve (1-25). Examples: [\"aspirin\", \"ibuprofen\"] for name, [\"CC(=O)OC1=CC=CC=C1C(=O)O\"] for SMILES, [\"BSYNRYMUTXBXSQ-UHFFFAOYSA-N\"] for inchikey (27-char block format)." - changed
Input schema / properties / query / descriptionPrevious value: -"Required for substructure/superstructure/similarity searches. A SMILES string or PubChem CID (as string) for the query structure."New value: +"Required for substructure/superstructure/similarity searches. A SMILES string (e.g. \"CC(=O)O\") or PubChem CID as a string (e.g. \"2244\")." - changed
Input schema / properties / searchType / descriptionPrevious value: -"Search strategy: \"identifier\" (name/SMILES/InChIKey lookup), \"formula\", \"substructure\", \"superstructure\", or \"similarity\"."New value: +"Search strategy. \"identifier\": name/SMILES/InChIKey lookup. \"formula\": molecular formula. \"substructure\": find compounds containing the query as a substructure. \"superstructure\": find compounds that are themselves substructures of the query. \"similarity\": 2D Tanimoto similarity to the query." - added
Output schema / properties / noticeAdded value: +{ + "description": "Recovery guidance when no compounds matched — echoes search strategy and suggests how to broaden. Absent when results were returned.", + "type": "string" +} - added
Output schema / properties / results / items / descriptionAdded value: +"Matching compound entry." - changed
Output schema / properties / results / items / properties / properties / descriptionPrevious value: -"Compound properties when requested."New value: +"Compound properties keyed by name (echoes input.properties; only present when requested)." - changed
Output schema / properties / searchType / descriptionPrevious value: -"The search strategy used."New value: +"Search strategy used: identifier, formula, substructure, superstructure, or similarity." - changed
Output schema / properties / totalFound / descriptionPrevious value: -"Total CIDs found (before maxResults cap)."New value: +"Total CIDs found before the maxResults cap." - changed
Output schema / requiredPrevious value: -[ - "searchType", - "totalFound", - "results" -]New value: +[ + "results", + "searchType", + "totalFound" +]
8 tool updates
v0.1.11- First observed
pubchem_get_bioactivity - First observed
pubchem_get_compound_details - First observed
pubchem_get_compound_image - First observed
pubchem_get_compound_safety - First observed
pubchem_get_compound_xrefs - First observed
pubchem_get_summary - First observed
pubchem_search_assays - First observed
pubchem_search_compounds
TDQS
Scored across 10 tools
Each tool targets a distinct data facet of PubChem (search, details, image, 3D, xrefs, safety, bioactivity, interactions, assays, summary), so boundaries are largely clear. The only mild overlap is between pubchem_get_bioactivity and pubchem_get_compound_interactions (both surface target activity) and details vs. summary, but descriptions clarify the intended split.
All tools follow a consistent pubchem_<verb>_<noun> pattern (pubchem_search_*, pubchem_get_compound_*, pubchem_get_summary), with uniform snake_case and only get/search as verbs. The convention is predictable and readable throughout.
10 tools is well-scoped for a large multi-faceted database like PubChem, with each tool earning its place across the compound/bioassay/target domains. No redundancy or padding.
Covers a broad read-only surface: compound search (name/SMILES/formula/substructure/similarity), details, image, 3D, xrefs, safety, bioactivity, interactions, plus assay search and entity summaries. Minor gaps exist (e.g., no dedicated gene/protein/taxonomy detail endpoint beyond the generic summary), but core workflows are well supported.
Maintenance
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