https://github.com/zotko/clca-atom-mapper

Atom mapping script based on the CLCA algorithm.
https://github.com/zotko/clca-atom-mapper

Last synced: 18 days ago
JSON representation

Atom mapping script based on the CLCA algorithm.

• Host: GitHub
• URL: https://github.com/zotko/clca-atom-mapper
• Owner: zotko
• License: mit
• Created: 2018-09-10T14:00:04.000Z (almost 8 years ago)
• Default Branch: master
• Last Pushed: 2025-03-31T10:32:26.000Z (about 1 year ago)
• Last Synced: 2025-11-22T17:18:37.373Z (7 months ago)
• Language: Python
• Homepage:
• Size: 14.6 KB
• Stars: 0
• Watchers: 0
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

          
# CLCA Atom Mapper

The Canonical Labeling for Clique Approximation (CLCA) algorithm is an extended-connectivity atom mapping algorithm developed by [Kumar et al](https://pubs.acs.org/doi/10.1021/ci5003922). CLCA uses prime number factorisation to generate canonical labels for atoms.

This implementation is the result of my master's thesis at Goethe University Frankfurt. The thesis can be found [here](https://zotko.github.io/a-star-atom-mapper/master_thesis.pdf).