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drug-molecular-fingerprints

Official

Compare small molecules with ECFP fingerprints

Education & Research#RDKit#ECFP#molecular fingerprints#Tanimoto similarity#Butina clustering#small-molecule comparison
Authorlearningmatter-mit
Version1.0.0
Installs0

System Documentation

What problem does it solve?

This Skill helps you compare sets of small molecules by converting them into consistent fingerprint representations and computing pairwise similarity for library triage.

Core Features & Use Cases

  • Morgan/ECFP fingerprinting: Computes circular Morgan fingerprints (default ECFP4-style with radius=2) for SMILES libraries.
  • Tanimoto similarity matrix: Produces pairwise Tanimoto (bit-vector Jaccard) similarity for hit expansion and scaffold comparison.
  • Optional Butina clustering + heatmaps: Clusters compounds for diversity analysis and generates similarity heatmaps for smaller libraries.

Quick Start

Ask the AI to compute Morgan/ECFP4 Tanimoto similarities for your SMILES file and save the results to similarity.json.

Dependency Matrix

Required Modules

None required

Components

referencesassets

💻 Claude Code Installation

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Please help me install this Skill:
Name: drug-molecular-fingerprints
Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#drug-molecular-fingerprints

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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