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 native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
Installation
SKILL.md
Datamol is a Python library that provides a lightweight, Pythonic abstraction layer over RDKit for molecular cheminformatics. Simplify complex molecular operations with sensible defaults, efficient parallelization, and modern I/O capabilities. All molecular objects are native rdkit.Chem.Mol instances, ensuring full compatibility with the RDKit ecosystem.
Standardization and sanitization (always recommend for user-provided molecules):
Refer to references/descriptorsviz.md for detailed descriptor documentation.
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. Source: ovachiever/droid-tings.
Facts (cite-ready)
Stable fields and commands for AI/search citations.
- Install command
npx skills add https://github.com/ovachiever/droid-tings --skill datamol- Source
- ovachiever/droid-tings
- Category
- </>Dev Tools
- Verified
- ✓
- First Seen
- 2026-02-01
- Updated
- 2026-02-18
Quick answers
What is 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 native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly. Source: ovachiever/droid-tings.
How do I install datamol?
Open your terminal or command line tool (Terminal, iTerm, Windows Terminal, etc.) Copy and run this command: npx skills add https://github.com/ovachiever/droid-tings --skill datamol Once installed, the skill will be automatically configured in your AI coding environment and ready to use in Claude Code or Cursor
Where is the source repository?
https://github.com/ovachiever/droid-tings
Details
- Category
- </>Dev Tools
- Source
- skills.sh
- First Seen
- 2026-02-01