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.
How to install datamol?
dralkh/seerai/datamol
$npx -y skills add dralkh/seerai --skill datamolInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/dralkh/seerai" --skill "dralkh/seerai/datamol"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/dralkh/seerai" that are relevant to the current task. Run `npx skills add "https://github.com/dralkh/seerai"` and select the relevant skills, then follow their instructions.
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