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Cheminformatics with RDKit. Use for molecular analysis, drug-likeness, fingerprints, and similarity.
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Based on SOC occupation classification
Shared operational contract for all MedSci agents: sequential execution, planning phase, retry limits, evidence standards.
Isolated exploratory code execution with medsci-sandbox tools. Use when analysis requires custom code beyond existing domain MCP tools.
AlphaFold DB for predicted protein structures and pLDDT confidence scores
Molecular biology toolkit. Use for FASTA parsing, sequence analysis, and translation.
ChEMBL database access for bioactivity data and target search
Datamol for molecular manipulation, SMILES processing, and cheminformatics
| name | rdkit |
| description | Cheminformatics with RDKit. Use for molecular analysis, drug-likeness, fingerprints, and similarity. |
analyze_molecule(smiles) — Full property profilelipinski_filter(smiles) — Rule of Five checkmolecular_similarity(smiles1, smiles2) — Tanimoto similaritySMILES (Simplified Molecular Input Line Entry System) is a line notation for molecular structures:
CC(=O)OC1=CC=CC=C1C(=O)O — AspirinCC(C)CC1=CC=C(C=C1)C(C)C(=O)O — IbuprofenCN1C=NC2=C1C(=O)N(C(=O)N2C)C — Caffeine