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molfeat

Featurizes small molecules with Molfeat for QSAR/QSPR, chemical similarity, virtual screening, and molecular ML. Covers ECFP/MACCS fingerprints, RDKit descriptors, pharmacophores, pretrained embeddings, configuration persistence, and molecu

skill:k-dense-ai/scientific-agent-skills/molfeat · published by k-dense-ai · source repository