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jean — Molecular Biology & Genomics

scaffold_network

Read-only

The scaffold network (Kruger et al. 2020) of a list of small molecules, as RDKit's CreateScaffoldNetwork builds it, under RDKit's default ring-side cuts or the 46 BRICS bond types (Degen 2008). Every node with the structures that contain it and how many times the network made it, and every edge with RDKit's type. Structures over the cut limit are named and left out. Indices are 0-based.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
rulesNowhich bonds are cut. Values: rings (Ring side of each cut), brics (BRICS, both sides).rings
_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.
_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.

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
edgesYesevery edge: from and to node indices and its RDKit type
nodesYesevery node: SMILES, the input indices containing it, times made
summaryYesthe network in words, generated from this run

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

A4/5.0
Behavior5/5

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

Annotations declare read-only, non-destructive, closed-world behavior. The description adds substantial behavioral detail well beyond them: it identifies the RDKit algorithm, the cut modes, the node/edge contents, the cut-limit exclusion ('named and left out'), and the 0-based indexing convention. No contradiction.

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?

Front-loaded with the core operation in the first sentence and otherwise dense with useful behavioral facts. The wording is slightly clunky ('how many times the network made it'), but there is little waste for a technically complex tool.

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?

The description covers purpose, output node/edge content, exclusion behavior, indexing convention, and cut-mode choices; with a full output schema and rich input schema, nothing essential to correct invocation 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%, and the schema already documents 'molecules' and the 'rules' enum values. The description adds some context for 'rules' ('46 BRICS bond types', 'ring-side cuts') but does not meaningfully extend the other parameters, so the baseline of 3 for high schema coverage applies.

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 names a specific computational resource ('the scaffold network') and the exact operation ('as RDKit's CreateScaffoldNetwork builds it') on a defined input ('list of small molecules'), so its purpose is unambiguous and distinguishable from generic molecule tools.

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

Usage Guidelines2/5

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

The description never states when to choose this tool over siblings such as cluster_molecules, map_chemical_space, or decompose_r_groups, nor does it give prerequisites or when-not-to-use guidance. It only implies usage from the resource name, so it falls short of actionable usage guidance.

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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