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Jean — Molecular Biology & Genomics

write_structure_library

Read-only

Write a list of small molecules as one file: SDF (V2000 or V3000), each record named and, optionally, carrying its canonical SMILES and RDKit descriptors as data fields; or SMILES or CXSMILES, one record a line followed by its name.

Input Schema

NameRequiredDescriptionDefault
namesNoa name per structure, in the same order (the SDF title line, the SMILES second column).
_filesNoThe project: record references shaped like _subject. Their records become library documents a tool names in sequences/parts/document; a trace or alignment is found by file name.
formatNothe file format. Values: sdf (SDF), sdf-v3000 (SDF V3000), smiles (SMILES), cxsmiles (CXSMILES).sdf
_subjectNoThe record to act on: exactly one of sequence, accession (+source), sample (an id from list_samples) or file ({name, text} or {name, base64}); record_index picks one record of several.
moleculesYesthe structures: one SMILES or molfile per entry.
with_propertiesNoSDF only: add canonical_smiles and the RDKit descriptors to each record as data fields.

Output Schema

NameRequiredDescriptionDefault
textYesthe file
unreadYes0-based indices of the entries RDKit could not read, left out of the file
summaryYeshow many structures were written, of how many given, and which were left out

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

B3.2/5.0
Behavior2/5

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

Annotations declare readOnlyHint=true and destructiveHint=false, but the description frames the tool as writing 'one file', and it never says whether that file is persisted to the project or merely returned as serialized content. For a tool whose entire purpose is producing an artifact, that distinction is the single most important behavioral fact and it is left unresolved. The description does add useful behavioral detail about record naming and descriptor fields, which is why this is not a 1.

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?

One dense sentence, front-loaded with the verb and resource, with the format list and per-record content following. It is slightly hard to parse due to semicolon-chained clauses and a mid-sentence 'optionally' qualification, but no sentence is filler.

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

Completeness3/5

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 need not be explained, and the format/enum territory is covered. However, a tool with six parameters, nested _subject/_files objects, and an apparent write semantics should state where the produced file goes and how it relates to the project record references; that 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 coverage is 100%, so the baseline is 3, but the description genuinely extends meaning: it explains that the names array is positionally aligned with molecules (SDF title line / SMILES second column) and that with_properties injects canonical_smiles plus RDKit descriptors only for SDF. The opaque _subject and _files parameters, which carry the project-scoping semantics, are not addressed at all.

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

Purpose4/5

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

The description gives a specific verb (Write) and resource (a list of small molecules into one file) and enumerates every supported serialization format: SDF V2000/V3000, SMILES, CXSMILES. It also states what each record carries (a name, optionally canonical SMILES and RDKit descriptors as data fields). It never names or contrasts a sibling such as read_structure or read_structure_consensus, so differentiation is left to the tool name.

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

Usage Guidelines3/5

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

Usage is only implied: an agent can infer this is the tool for turning a molecule list into a file in a chosen format, and the format enumeration hints at when to pick sdf vs smiles. There is no explicit 'use this instead of X', no stated preconditions, and no guidance on required inputs such as names length matching or when with_properties should be turned off.

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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