Summary
A Pythonic wrapper around RDKit that handles the most common drug discovery cheminformatics tasks without forcing you to dig through RDKit's sprawling API. Use it for SMILES parsing, molecular standardization, computing descriptors and fingerprints, clustering compounds, and generating 3D conformers. It returns native rdkit.Chem.Mol objects so you can drop back to RDKit anytime you need fine-grained control. The batch processing with parallelization is solid for datasets up to a few thousand molecules, and it supports reading from S3 or GCS out of the box. If you're doing standard molecular informatics work and want sensible defaults instead of configuration archaeology, this is the right abstraction layer.
Install to Claude Code
npx -y skills add davila7/claude-code-templates --skill datamol --agent claude-codeInstalls into .claude/skills of the current project.
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Plug Mailtrap into your AI workflow and let it handle the email.
Connect Mailtrap MCP →Agent, run crypto. Access onchain data & trade routes via 1inch.
Install now →Make coding agent sessions - Searchable, Shareable, Vendor-neutral & Scored.
Try For Free →Your agent targets a perfect 10 Code Health score. Deterministic. Every commit.
Try For Free →Integrate web data into your AI product. One API to scrape website & brand data.
Get API Key Now →belt cli automatically finds the best tools and skills for your agent. image, video, music, tts...
one prompt install →First SeenJun 3, 2026
