cheminformatics
From the author
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".
Install
npx skills add awslabs/hcls-agent-skills --skill cheminformatics -a claude-code
Installs to .claude/skills/cheminformatics/ · Each command fetches the skill straight from GitHub with the open skills CLI.
Byte-identical to the scanned commit, with the repository’s licence and a SOURCE.txt.
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