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Data & Analytics · RDKit · By jinzhezenggroup

2 skills found.

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1.RDKit Descriptors and Fingerprints

Computes RDKit physicochemical descriptors and molecular fingerprints from SMILES through a uv-run CLI script that skips and logs invalid molecules.

jinzhezenggroup/computational-chemistry-agent-skills148—~2.3kAutomated safety check: PassLGPL-3.02 days ago
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2.Unimol

A standardized CLI wrapper for Uni-Mol molecular ML workflows that handles representation extraction (embeddings), model training (regression/classification), and property prediction with built-in…

jinzhezenggroup/computational-chemistry-agent-skills148—~1.5kAutomated safety check: PassLGPL-3.0-or-later2 days ago

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