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.

Molekulare Featurisierung für ML (über 100 Featurisierer). ECFP, MACCS, Deskriptoren, vorab trainierte Modelle (ChemBERTa), konvertieren SMILES in Features für QSAR und molekulares ML. Quelle: ovachiever/droid-tings.

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