Molecular Fingerprints

Goal

To compute circular Morgan fingerprints (ECFP-style; default ECFP4 with radius=2) for a set of compounds, then calculate pairwise Tanimoto similarity for library comparison. Optionally perform Butina clustering for diversity analysis and generate a similarity heatmap for small sets.

This skill is commonly used for hit expansion, SAR triage, compound library diversity assessment, and applicability-domain style analysis.

Instructions

The drugdisc MCP server provides a compute_molecular_fingerprints tool that can be called directly: