Molfeat
원문: molfeat
Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.
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Molfeat Molecular Featurization Hub Overview 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 compatible transformers, and built in caching. When to Use This Skill This skill should be used when working with: Molecular machine learning : Building QSAR/QSPR models, property prediction Virtual screening : Ranking compound libraries for biol…
실행 시 본인 API 키(BYOK)로 동작하며, 모델 비용은 사용자 계정에서 직접 결제됩니다.