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MolTalk

MolTalk

by DomFico
OverviewSchemaSourceRelated ServersDiscussionsAdmin
Python
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Find Substructure

find_substructure
Read-onlyIdempotent

Identify chirality-aware SMARTS substructure matches in a molecule (up to 100) to screen structures for specific chemical patterns.

Instructions

Find chirality-aware SMARTS matches; at most 100 matches.

Tool call template

Replace each placeholder with a value matching the input schema. Only required parameters are included; add optional parameters as needed.

{
  "id": 1,
  "jsonrpc": "2.0",
  "method": "tools/call",
  "params": {
    "arguments": {
      "smiles": "<smiles>",
      "smarts": "<smarts>"
    },
    "name": "find_substructure"
  }
}

Input Schema

NameRequiredDescriptionDefault
smartsYes
smilesYes

Output Schema

NameRequiredDescriptionDefault

No arguments

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observedv1.0.0

TDQS

B3.3/5.0
Behavior4/5

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

Annotations already cover safety (readOnly, idempotent, non-destructive, closed-world), so the description adds its value by disclosing chirality-aware matching semantics and a hard 100-match cap, which materially affects whether the agent can treat results as complete. It stops short of saying whether the cap truncates, errors, or orders results, which is the remaining gap.

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?

A single front-loaded clause with no filler; the match cap is attached directly to the purpose. It is arguably too terse given how little is documented elsewhere, but no sentence is wasted.

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

Completeness2/5

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, but for a two-parameter chemistry search tool with zero schema coverage the definition omits the SMILES/SMARTS query-vs-target relationship, result ordering, and behavior at the cap. That leaves an agent unable to invoke it confidently without external chemistry knowledge.

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%, so the description must carry the parameter meaning, and it does not: the SMILES parameter is never mentioned, and the description never says which of the two inputs is the query versus the target molecule. 'SMARTS matches' only loosely gestures at the smarts parameter.

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?

States a specific verb (find) and a specific resource (chirality-aware SMARTS matches), which is far more informative than the title alone. Sibling differentiation is absent, but the chemistry-specific phrasing makes its domain clear.

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 SMARTS pattern search, but there is no explicit when-to-use, when-not-to-use, or pointer to a related tool such as analyze_molecule. No prerequisites are stated.

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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