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Chemical ID Resolver

science.chem.resolve
Read-onlyIdempotent

Convert any chemical identifier to SMILES, InChI, and InChIKey. Input a compound name, CAS number, SMILES, or InChIKey to obtain all other representations.

Instructions

Convert any chemical identifier to SMILES, InChI, and InChIKey. Input a compound name (e.g. "aspirin"), CAS number (e.g. "50-78-2"), SMILES, or InChIKey and get all other representations. The only universal chemical ID converter — essential for chemistry workflows and cross-database lookups (NCI CACTUS)

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
identifierYesChemical identifier to resolve — compound name (e.g. "aspirin", "caffeine"), CAS number (e.g. "50-78-2"), SMILES (e.g. "CC(=O)Oc1ccccc1C(O)=O"), or InChIKey (e.g. "BSYNRYMUTXBXSQ-UHFFFAOYSA-N")
outputNoOutput format: "all" (SMILES + InChI + InChIKey), "smiles" (canonical SMILES only), "stdinchi" (Standard InChI only), "stdinchikey" (InChIKey only). Default: "all"all

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
resultNoTool response payload. Shape varies per tool — consult the tool description and inputSchema. May be an object, array, string, or number depending on the upstream provider response.
errorNoPresent only when the call failed. Includes error code, message, request_id, and any provider-specific extras.
Behavior4/5

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

Annotations already declare readOnlyHint=true, idempotentHint=true, and destructiveHint=false. The description adds that it handles multiple identifier types and provides all representations, which is useful behavioral context. No contradictions or missing critical traits for a read-only, idempotent tool.

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

Conciseness5/5

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

The description is two sentences: first sentence defines core functionality, second provides examples and context. Every sentence adds value with no redundancy or fluff. Highly concise and front-loaded.

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

Completeness5/5

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

Given the annotations, full schema coverage, and existence of output schema, the description is complete. It covers all necessary aspects: input types, output types, use case, and differentiation. No gaps relevant to agent selection and invocation.

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%, with both parameters well-described in the schema. The description reiterates examples but does not add new meaning beyond the schema. Baseline 3 is appropriate when schema does the heavy lifting.

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?

The description clearly states the tool converts any chemical identifier to SMILES, InChI, and InChIKey, specifying input types (name, CAS, SMILES, InChIKey) and output types. It positions itself as 'the only universal chemical ID converter,' effectively distinguishing it from sibling tools like science.chem.formula or chemistry.pubchem.properties.

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?

The description provides clear guidance on when to use the tool (for converting chemical identifiers) and context ('essential for chemistry workflows and cross-database lookups'). It implies exclusivity but does not explicitly state when not to use it or name specific alternatives, leaving room for slight improvement.

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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