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chembl-search-molecules

chembl_search_molecules
Read-onlyIdempotent

Discovery entry point for compounds. Find by name / ChEMBL ID / InChIKey with the default search_type=name (supply query), or run a structure search with search_type exact | similarity | substructure (supply structure as a SMILES). At least one of query or structure is required, and structure is required for the three structure modes. Returns ChEMBL ID, preferred name, canonical SMILES, formula, MW, AlogP, Lipinski violations, QED, and max clinical phase on every row; only search_type=similarity adds a Tanimoto similarity percent. Chain molecule_chembl_id into chembl_get_bioactivities or chembl_get_drug_info. A capped result carries nextCursor — pass it back as cursor with the same filters to read the next page.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
limitNoMaximum molecules to return. Defaults to the server default (25) when omitted.
queryNoSearch text for search_type=name — a drug name, ChEMBL ID, or InChIKey, e.g. "imatinib" or "CHEMBL25".
cursorNoOpaque continuation token from a previous call's nextCursor — resumes where that page ended. Omit for the first page. Re-send the same query/structure/filters that minted it (only limit may change; it sets this page's size); redeeming it against different filters walks a different result set.
structureNoSMILES string for structure search, e.g. "CC(=O)Oc1ccccc1C(=O)O". Required when search_type is exact/similarity/substructure.
search_typeNoname = text lookup (query); exact = exact structure match; similarity = Tanimoto ≥ threshold; substructure = contains the structure. All structure modes need `structure`.name
max_phase_minNoFor search_type=name, restrict to compounds at or above this max clinical phase (e.g. 4 for marketed drugs only).
similarity_thresholdNoMinimum Tanimoto similarity percent for search_type=similarity (40–100; ChEMBL rejects below 40). Ignored for other modes.

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
capNoThe limit that was applied.
errorNoPresent when the call failed. Absent on success.
shownNoNumber of molecules returned.
noticeNoGuidance when nothing matched — echoes the query and suggests how to broaden.
moleculesNoMatching compounds (up to the limit).
truncatedNoTrue when the result was capped at the limit.
nextCursorNoOpaque token for the next page — pass it back as cursor with the same filters. Absent when this page is the last one.
totalCountNoTotal compounds matching before the limit was applied.

TDQS

A4.1/5.0
Behavior4/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

Annotations (readOnlyHint=true, idempotentHint=true, openWorldHint=true) already carry the safety profile, so the description rightly focuses on behavior beyond that: the returned column set on every row, the Tanimoto-only-for-similarity caveat, pagination via nextCursor/cursor, and the cross-tool chaining. No contradiction with annotations — 'search', 'find', and 'read the next page' all align with readOnly. Could earn a 5 with explicit remarks on locking/limitations, but the pagination and return-format disclosure already exceed annotation coverage.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness4/5

Is the description appropriately sized, front-loaded, and free of redundancy?

Six dense sentences, logically ordered: purpose → modes → requirements → return fields → chaining → pagination. The 'Discovery entry point' framing is front-loaded. It is longer than average, but the tool has 7 parameters and 4 search modes, so the length is earned. Only minor tightening is possible (e.g., max_phase_min is absent from the description but well covered by the schema), so not a 5.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness4/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

Comprehensive for a complex tool: all search modes, input requirements, return columns, chaining targets, and pagination are covered. An output schema exists, so return-value explanation is a bonus rather than a need. Minor gaps — max_phase_min usage in the description and explicit filtering semantics — are fully handled by the parameter schema and output schema, so 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.

Parameters3/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

Schema description coverage is 100%, so the baseline is 3 and the schema already documents every parameter well (ranges for similarity_threshold, cursor semantics, enum meanings for search_type). The description adds genuine cross-parameter combination logic — which fields are required in which mode, and that only limit may change when re-sending a cursor — which is valuable. But it does not add per-parameter meaning beyond the schema, keeping this at a solid 3.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose5/5

Does the description clearly state what the tool does and how it differs from similar tools?

States a specific verb and resource ('Discovery entry point for compounds') plus the two distinct call shapes — name/ID/InChIKey lookup vs. structure search (exact | similarity | substructure). It differentiates from siblings by scope: chembl_search_targets searches targets, and the chain tools chembl_get_bioactivities / chembl_get_drug_info are downstream consumers, while this is the molecule search entry point. A tool like get_assay is clearly distinct. Nothing is ambiguous about what this tool does.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines4/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

Provides clear conditional context: default search_type=name needs query, structure modes need structure, and 'At least one of query or structure is required.' It also gives an actionable routing instruction — 'Chain molecule_chembl_id into chembl_get_bioactivities or chembl_get_drug_info.' It lacks explicit when-not-to-use or named exclusions against siblings, but the chaining direction and search-selector guidance make usage clear.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

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TDQS

A4.6/5.0
Disambiguation5/5

Each tool targets a distinct resource or action: search for molecules and targets, fetch bioactivities, assays, and drug info, plus two dedicated dataframe helpers for analysis. There is no functional overlap—even the two dataframe tools are clearly separated as describe vs query. Agents can easily select the right tool for each step in a workflow.

Naming Consistency5/5

All tools follow a consistent chembl_verb_noun pattern using snake_case (e.g., chembl_search_molecules, chembl_get_bioactivities, chembl_dataframe_query). The naming is uniform and predictable, with the verb always preceding the object. Minor deviation like dataframe_describe vs chembl_get_* still fits the same prefix and style, making it highly consistent.

Tool Count5/5

With 7 tools, the server is well-scoped for its domain of compound-target bioactivity discovery and analysis. Each tool serves a clear purpose without redundancy, covering search, retrieval, provenance, pharmacology, and data manipulation. This is a textbook example of a focused toolset where every tool earns its place.

Completeness5/5

The tool surface covers the full read-only lifecycle: discover compounds and targets, fetch bioactivity measurements, drill into assay provenance, retrieve drug pharmacology, and perform aggregate analysis via SQL. All major workflows (target deconvolution, lead finding, selectivity assessment, and comparative ranking) are supported without dead ends. The only possible gap is write operations, but they are clearly out of scope for a reference database.