FragmentFinder: A 3D Substructure Matching Tool for Computational Chemistry
Abstract
FragmentFinder is a Python tool designed to identify and extract common molecular fragments across a dataset of molecules. It utilizes 3D visualization for interactive selection and graph isomorphism algorithms to find topological matches, enabling targeted local property analysis in computational chemistry workflows.
Fields of Study & Subjects
Computational Drug Discovery Methods
Advanced Chemical Physics Studies
Graph theory and applications
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 3 March 2026
- Language
- EN