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smiles_to_3d

Convert SMILES strings into single-conformer 3D structures and write them to a file for quick 3D embedding.

Instructions

Generate single-conformer 3D structures from a list of SMILES strings and write them to one file. Good for quick 3D embedding; for full ligand preparation (ionization, tautomers, stereoisomer enumeration) use the ligprep tool instead. Returns per-molecule results and the output path.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
smilesYes
output_formatNosdf
output_pathNo
titlesNo
require_stereoNo
Behavior4/5

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

With no annotations, the description carries the full burden. It states it generates single-conformer structures and writes to a file, which implies a write operation. However, it doesn't explicitly disclose whether the operation is safe (non-destructive) or other behavioral traits, but it is reasonably transparent for a file-creation tool.

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

Conciseness5/5

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

Three sentences, front-loaded with the action, no wasted words. The structure is clear and efficient.

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?

Given 5 parameters, no output schema, and no annotations, the description provides the essential idea but lacks details on parameter constraints (e.g., valid output formats, default behavior). It is sufficient for basic understanding but not fully complete for complex usage.

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?

The schema has 0% description coverage, so the description must compensate. It explains that 'smiles' is a list of SMILES strings, mentions output format by referring to 'write them to one file', but does not detail 'output_format', 'titles', or 'require_stereo'. Adds some meaning but is not comprehensive.

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 clearly states the verb 'generate' and the resource '3D structures from SMILES', and distinguishes this tool from ligprep by mentioning it is for quick 3D embedding vs. full ligand preparation.

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?

Explicitly says when to use this tool ('Good for quick 3D embedding') and when to use an alternative ('for full ligand preparation... use the ligprep tool instead'), providing clear usage context.

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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