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jean — Molecular Biology & Genomics

generate_conformers

Read-only

3D conformers of a small molecule by OpenChemLib's torsion-library generator, each scored and optionally minimized under MMFF94, MMFF94s or MMFF94s+ (whose MMFF94 equals Halgren's OPTIMOL on all 761 validation-suite structures), lowest energy first, as molfiles with every hydrogen; for a 3D molfile also the energy of its own geometry. Energies in kcal/mol.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
seedNorandom seed.
countNoat most this many conformers.
_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.
minimiseNominimize each conformer.
moleculeYesthe structure: SMILES or a molfile.
strategyNohow torsion sets are chosen.likelyRandom
force_fieldNothe MMFF94 variant.MMFF94
max_iterationsNominimiser iterations, at most.
energy_toleranceNominimiser energy tolerance.
max_torsion_setsNodistinct torsion sets to try before stopping.
gradient_toleranceNominimiser gradient tolerance.
sixty_degree_stepsNoevery rotatable bond in 60° steps instead of the torsion library's angles.

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
summaryYesthe ensemble in words, generated from this run
conformersYeseach conformer: molfile, energy as generated and minimized (kcal/mol)
file_energyYesa 3D molfile's own MMFF94 energy, or why it could not be computed

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

B3.1/5.0
Behavior3/5

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

Annotations already declare readOnlyHint=true, destructiveHint=false and openWorldHint=false, so safety is covered. The description adds genuine behavioral context beyond that: conformers are scored, ordered lowest-energy-first, emitted as hydrogen-complete molfiles, and energies are in kcal/mol. It does not disclose determinism/seed behavior or runtime/limits, so it is useful but not rich.

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

Conciseness3/5

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

Purpose is front-loaded, but it is one dense run-on sentence. The parenthetical about MMFF94 equaling Halgren's OPTIMOL on 761 validation-suite structures is persuasion, not operational information, and does not help an agent invoke the tool.

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 returns need not be explained, and the nested _files/_subject structures are described in the schema. Still, for a 13-parameter tool with multiple strategy/force-field choices, the description supplies no decision guidance, leaving an agent to infer selection on its own.

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%, so the 13 parameters are already documented in the schema and the baseline is 3. The description reinforces a few meanings (optional minimization, MMFF94 variants, kcal/mol units) but adds little syntax or defaulting insight beyond what the schema states.

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+resource ('3D conformers of a small molecule') and the method ('OpenChemLib's torsion-library generator'), which clearly distinguishes it from read-only chemistry tools like assess_small_molecule or compare_molecules. It stops short of naming a sibling alternative to route the agent, so it is clear but not fully differentiated.

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?

There is no when-to-use or when-not-to-use guidance, no prerequisites, and no direction on choosing among the strategy or force_field options it exposes. An agent gets no help deciding whether this tool or enumerate_protonation_states / cluster_molecules is the right next step.

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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