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Found 3 Skills
Interactive CLI for Uni-Mol molecular property prediction training and inference workflows.
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.