molfeat

SKILL.md

Molfeat is a comprehensive Python library for molecular featurization that unifies 100+ pre-trained embeddings and hand-crafted featurizers. Convert chemical structures (SMILES strings or RDKit molecules) into numerical representations for machine learning tasks including QSAR modeling, virtual screening, similarity searching, and deep learning applications. Features fast parallel processing, scikit-learn compatib...

Callable objects that convert individual molecules into feature vectors. Accept RDKit Chem.Mol objects or SMILES strings.

Scikit-learn compatible transformers that wrap calculators for batch processing with parallelization.

Caracterización molecular para ML (más de 100 características). ECFP, MACCS, descriptores, modelos previamente entrenados (ChemBERTa), convierte SMILES en características, para QSAR y ML molecular. Fuente: ovachiever/droid-tings.

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