cheminformatics

name	cheminformatics
description	Cheminformatics (mirrors Claude Science's cheminformatics skill). RDKit for descriptors/fingerprints/similarity and molecule drawing, ChEMBL for bioactivity, SAR/screening. Use for small molecules, SMILES, molecular descriptors, ChEMBL, medicinal chemistry. Needs the sci-bio env (rdkit).

cheminformatics

rdkit (descriptors/fingerprints/similarity/drawing) + connectors/chembl.py (compounds/ targets/activity).

Standard workflow

1. Read molecules (SMILES/SDF, inputs/); standardize with RDKit (desalt, canonicalize SMILES).
2. Descriptors + Morgan fingerprints + similarity matrix; cluster/screen as needed; write script to outputs/.
3. Bioactivity: python connectors/chembl.py activities <CHEMBL_ID> for IC50/Ki, noting assay and units.
4. Figures (molecule grid, SAR, similarity heatmap) via figure-maker.

Hard rules

• State units and assay conditions; record standardization steps (reviewer checks).