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generate_3d

Create interactive 3D molecular conformers from names or SMILES, with a rotatable ball-and-stick viewer and SDF export for modelling tools.

Instructions

Generate a 3D conformer shown as an interactive, rotatable model.

Embeds the molecule in 3D (ETKDGv3 + force-field optimization, explicit hydrogens) and opens a drag-to-rotate ball-and-stick viewer in the chat panel. Also writes an SDF file for molecular modelling tools.

Use this when the user asks about 3D structure, molecular geometry (tetrahedral, planar...), conformation or spatial arrangement.

Not this tool for: a flat 2D structure drawing or a Fischer/Haworth projection — use generate_molecule.

IMPORTANT: Pass English/IUPAC names or SMILES; use label for the localized display name.

Args: name_or_smiles: English/IUPAC compound name or SMILES string. label: Optional display name (localizable).

Input Schema

NameRequiredDescriptionDefault
labelNo
name_or_smilesYes

Output Schema

NameRequiredDescriptionDefault
nameYes
typeNomolecule3d
atomsNo
bondsNo
filesNo

Schema Changelog

Changes observed during successful MCP inspections.

  1. Addedv0.7.0

TDQS

A4.5/5.0
Behavior4/5

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

With no annotations supplied, the description carries the full disclosure burden and does substantial work: it names the embedding pipeline (ETKDGv3 + force-field optimization, explicit hydrogens), the side effect of opening a chat-panel viewer, and the file side effect (writes an SDF for modelling tools). What it omits is failure behavior for unparseable names/SMILES and where/how the SDF persists, which keeps it short of a 5.

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 action and output, then usage triggers, then exclusions, then the critical input-format warning — a sensible priority order for an agent. The trailing Args block partly restates the prose, which is mild redundancy but justified given the zero description coverage in the schema.

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

Completeness4/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

For a two-parameter generation tool with an output schema present, the definition covers purpose, routing, input formats, and both render and file side effects, so an agent can call it correctly. It stops short of noting what happens on invalid input or whether the viewer/SDF artifact can be retrieved later.

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

Parameters4/5

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

Schema description coverage is 0%, so the description must compensate, and it does: name_or_smiles is defined as an English/IUPAC name or SMILES string, and label as an optional localizable display name. The added warning to keep localized text out of name_or_smiles is genuine meaning beyond the schema, though it gives no SMILES syntax examples or validation rules.

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 ("Generate a 3D conformer") plus the concrete output form (interactive rotatable ball-and-stick model, SDF file). It explicitly distinguishes itself from generate_molecule for flat 2D drawings, so an agent can separate it from siblings without opening schemas.

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

Usage Guidelines5/5

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

Gives explicit positive triggers (questions about 3D structure, tetrahedral/planar geometry, conformation, spatial arrangement) and an explicit exclusion with a named alternative ("Not this tool for: a flat 2D structure drawing or a Fischer/Haworth projection — use generate_molecule"). This is the when/when-not/alternative pattern at full strength.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.