molfeat-molecular-featurization
Molecular featurization hub (100+ featurizers) for ML. Convert SMILES to numerical representations via fingerprints (ECFP, MACCS, MAP4), descriptors (RDKit 2D, Mordred), pretrained models (ChemBERTa, GIN, Graphormer), and pharmacophore features. Scikit-learn compatible transformers with parallelization, caching, and state persistence. For QSAR, virtual screening, similarity search, and deep learning on molecules.
Installation and usage
Molecular featurization hub (100+ featurizers) for ML. Convert SMILES to numerical representations via fingerprints (ECFP, MACCS, MAP4), descriptors (RDKit 2D, Mordred), pretrained models (ChemBERTa, GIN, Graphormer), and pharmacophore features. Scikit-learn compatible transformers with parallelization, caching, and state persistence. For QSAR, virtual screening, similarity search, and deep learning on molecules.
설치 후 터미널에서 다음 명령을 실행하여 이 스킬을 사용할 수 있습니다:
skills use molfeat-molecular-featurization