Data Processingawslabs/hcls-agent-skills
cheminformatics
Cheminformatics pipeline for small-molecule property calculation, filtering, and similarity analysis using RDKit. Use when the user asks to compute molecular descriptors, filter compounds by Lipinski or Veber rules, detect PAINS, calculate fingerprint similarity, run matched molecular pair analysis, generate ADMET descriptors, or process SMILES. Triggers include "RDKit", "molecular descriptors", "Lipinski", "rule of five", "Veber", "PAINS", "pan-assay interference", "Morgan fingerprint", "Tanimoto", "fingerprint similarity", "matched molecular pair", "MMP", "mmpdb", "ADMET", "druglikeness", "SMILES", "cheminformatics", "compound filtering", "chemical similarity".