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.
انسٹال کرنے کے بعد، آپ یہ اسکل ٹرمینل میں درج ذیل کمانڈ چلا کر استعمال کر سکتے ہیں:
skills use molfeat