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CovaSyn Chemistry Tools

covams_predict_fingerprint

Predict a molecular fingerprint (ECFP4-style bit probabilities) from an MS/MS spectrum.

A CSI:FingerID-style structural descriptor of the unknown, inferred from its
fragmentation. Useful as a scaffold-level fingerprint to compare against
candidate structures (see covams_search_by_fingerprint).

Input Schema

NameRequiredDescriptionDefault
peaksYes
adductNo[M+H]+
api_keyNo
precursor_mzYes
fingerprint_typeNoecfp4_1024

Output Schema

NameRequiredDescriptionDefault
resultYes

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

A3.7/5.0
Behavior3/5

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

With no annotations, the description carries the full behavioral burden. It does disclose the output's nature (bit probabilities, CSI:FingerID-style, fragment-derived), which is real added context, but says nothing about cost/latency, whether an api_key is required, or accuracy limits of an inferred fingerprint.

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?

Three short sentences, purpose front-loaded, with the middle sentence earning its place by explaining the descriptor's provenance. No filler, though the trailing parenthetical reference is the only part doing routing work.

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-value shape need not be explained. However, for a 5-parameter tool with zero annotation and zero schema-description coverage, the description should at least sketch the peaks input format and the meaning of adduct/fingerprint_type; those gaps leave the agent guessing.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters2/5

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

Schema description coverage is 0% across 5 parameters, and the prose only obliquely addresses fingerprint_type via the phrase 'ECFP4-style'. The format expected for peaks (list of m/z-intensity pairs?), the role of adduct (default [M+H]+), and use of api_key are all left entirely undocumented in both schema and description.

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 ('Predict a molecular fingerprint... from an MS/MS spectrum') and immediately qualifies the output as ECFP4-style bit probabilities, which distinguishes it from the sibling covabasic_fingerprint (structure-based) and places it in the MS/MS branch of the toolset.

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?

Explicitly routes the agent downstream, saying the result is 'useful as a scaffold-level fingerprint to compare against candidate structures (see covams_search_by_fingerprint)'. That is a clear usage context, though it stops short of stating when this is preferred over covams_search_db or covams_identify directly.

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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