molfeat
Molecular ML featurization library (100+ featurizers: ECFP, descriptors, ChemBERTa). Input: SMILES strings you already possess. Output: numerical feature vectors for QSAR/ML models. Does NOT retrieve compounds from any database — querying by topic name returns only a metadata stub. Use pubchem or chembl to obtain SMILES first, then featurize here. For ADMET predictions use tdc.
Installation and usage
Molecular ML featurization library (100+ featurizers: ECFP, descriptors, ChemBERTa). Input: SMILES strings you already possess. Output: numerical feature vectors for QSAR/ML models. Does NOT retrieve compounds from any database — querying by topic name returns only a metadata stub. Use pubchem or chembl to obtain SMILES first, then featurize here. For ADMET predictions use tdc.
Après l'installation, vous pouvez utiliser ce skill en exécutant la commande suivante dans votre terminal :
skills use molfeat