datamol
Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns nativ
- Skills
- Scientific
- 9
What it does and how to use it
A skill that teaches Claude Code to do scientific tasks well. It is packaged knowledge the model uses whenever it is relevant.
- Install the skill (command above).
- In Claude Code, describe what you need - the skill turns on by itself when the context fits.
- No commands to memorize: you talk in plain language and the skill does the rest.
Install (Claude Code)
mkdir -p .claude/skills/datamol && curl -fsSL https://doutorai.pt/data/lib/skills__datamol.md -o .claude/skills/datamol/SKILL.mdPaste this command into the terminal, in your project folder, and the component installs automatically.
Content
---
name: datamol
description: "Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly."
---
# Datamol Cheminformatics Skill
## Overview
Datamol is a Python library that provides a lightweight, Pythonic abstraction layer over RDKit for molecular cheminformatics. Simplify complex molecular operations with sensible defaults,
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