Agent skill

datamol

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including 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.

★ 43,517 stars Apache-2.0 license K-Dense-AI/scientific-agent-skills

Install this skill

This command installs the skill into the portable ~/.agents/skills directory. The homepage installer can generate the native path for your specific agent.

mkdir -p $HOME/.agents/skills/'datamol' && curl -fsSL 'https://raw.githubusercontent.com/K-Dense-AI/scientific-agent-skills/HEAD/skills/datamol/SKILL.md' -o $HOME/.agents/skills/'datamol'/SKILL.md

View raw SKILL.md View repository

Skill details

Repository: K-Dense-AI/scientific-agent-skills
SKILL.md path: skills/datamol/SKILL.md
Author: K-Dense-AI
Tags: agent-skill