https://github.com/zotko/a-star-atom-mapper
Atom mapping script based on the A* algorithm.
https://github.com/zotko/a-star-atom-mapper
Last synced: 4 months ago
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Atom mapping script based on the A* algorithm.
- Host: GitHub
- URL: https://github.com/zotko/a-star-atom-mapper
- Owner: zotko
- License: mit
- Created: 2018-08-26T22:23:42.000Z (almost 7 years ago)
- Default Branch: master
- Last Pushed: 2018-09-19T13:31:26.000Z (over 6 years ago)
- Last Synced: 2025-01-11T10:43:30.385Z (5 months ago)
- Language: Python
- Homepage:
- Size: 11.7 KB
- Stars: 0
- Watchers: 0
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# A* Atom Mapper
The A* algorithm of [Heinonen et al.](https://pdfs.semanticscholar.org/f73a/6c2e7a7e248a8f3af16bb74653b1f46c2c82.pdf) is an atom mapping algorithm based on the A* search technique. A* calculates the “cost” in terms of graph editing operations that transform the input graph into the the target graph. The algorithm uses the principle of minimal chemical distance (PMCD) to identify optimal mappings, i.e. those which require fewer graph editing operations. The PMCD states that most chemical reactions follow the shortest path for converting reactants into products, i.e. the path involving the smallest possible number of bond transformation.