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conformers_module

The datamol.conformers module provides tools for generating and analyzing 3D molecular conformations.

  • Skills
  • Scientific
  • 0

What it does and how to use it

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  1. Install the skill (command above).
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Install (Claude Code)

mkdir -p .claude/skills/conformers-module && curl -fsSL https://doutorai.pt/data/lib/skills__conformers-module.md -o .claude/skills/conformers-module/SKILL.md

Paste this command into the terminal, in your project folder, and the component installs automatically.

Content

# Datamol Conformers Module Reference

The `datamol.conformers` module provides tools for generating and analyzing 3D molecular conformations.

## Conformer Generation

### `dm.conformers.generate(mol, n_confs=None, rms_cutoff=None, minimize_energy=True, method='ETKDGv3', add_hs=True, ...)`
Generate 3D molecular conformers.
- **Parameters**:
  - `mol`: Input molecule
  - `n_confs`: Number of conformers to generate (auto-determined based on rotatable bonds if None)
  - `rms_cutoff`: RMS threshold in Ångströms for filtering similar conformers (removes duplicates)
  - `minimize_energy`: Apply UFF

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