deepchem
Deep learning framework for drug discovery and materials science. 60+ models (GCN, GAT, AttentiveFP, MPNN, DMPNN, ChemBERTa, GROVER), 50+ molecular featurizers, MoleculeNet benchmarks, hyperparameter optimization, transfer learning. Unified load-featurize-split-train-evaluate API. For fingerprint-only cheminformatics use rdkit-cheminformatics; for featurization hub without training use molfeat-molecular-featurization.
Installation and usage
Deep learning framework for drug discovery and materials science. 60+ models (GCN, GAT, AttentiveFP, MPNN, DMPNN, ChemBERTa, GROVER), 50+ molecular featurizers, MoleculeNet benchmarks, hyperparameter optimization, transfer learning. Unified load-featurize-split-train-evaluate API. For fingerprint-only cheminformatics use rdkit-cheminformatics; for featurization hub without training use molfeat-molecular-featurization.
Depois de instalar, você pode usar esta skill executando o seguinte comando no terminal:
skills use deepchem