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Found 3 Skills
Graph-based drug discovery toolkit. Molecular property prediction (ADMET), protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis, GNNs (GIN, GAT, SchNet), 40+ datasets, for PyTorch-based ML on molecules, proteins, and biomedical graphs.
Cheminformatics provides computational chemistry workflows using RDKit for molecular property prediction, virtual screening, ADMET analysis, molecular docking preparation, and chemical space exploration.
Interactive CLI for Uni-Mol molecular property prediction training and inference workflows.