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.

ML の分子特徴量化 (100 以上の特徴量化)。 ECFP、MACCS、記述子、事前トレーニング済みモデル (ChemBERTa)、QSAR および分子 ML 用に SMILES を特徴に変換します。 ソース: jackspace/claudeskillz。

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