pytdc

Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.

drug-discoverypharmacologymolecular-featurizationtherapeutics

ovachiever

81

deepchem

Molecular machine learning toolkit. Property prediction (ADMET, toxicity), GNNs (GCN, MPNN), MoleculeNet benchmarks, pretrained models, featurization, for drug discovery ML.

molecular-featurizationdrug-discoverygraph-neural-networksmachine-learning

ovachiever

81

molfeat

Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.

molecular-featurizationmachine-learningQSARSMILES

ovachiever

81

molfeat

Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.

pythonmachine-learningcheminformaticsmolecular-featurization

K-Dense-AI

3,233360