Skill Claude CodeCodex
Use when working with RDKit for cheminformatics in Python. Covers molecular I/O, property calculation, Lipinski filters, fingerprints, similarity, 3D conformer generation, reactions, fragmentation, substructure search, MCS, stereochemistry, and tautomers.
Skill Claude CodeCodex
Use when working with SynKit for graph-based reaction informatics: ITS/MTG graph construction, reaction canonicalization, AAM validation, DPO rule extraction and composition, chemical reaction network (CRN) analysis, subgraph matching, and synthesis planning primitives.
Skill Claude CodeCodex
Use when working with TorchDrug for graph-based drug discovery and molecular ML. Covers molecular property prediction, protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis, and GNN architectures on chemical data.
Skill Claude CodeCodex
Use when building QSAR/ML models that need calibrated uncertainty estimates. Covers epistemic vs aleatoric uncertainty theory, conformal prediction with MAPIE (guaranteed coverage), Gaussian processes with Tanimoto kernel, deep uncertainty (MC dropout, deep ensembles, Laplace), and applicability domain (AD)…