https://github.com/akuroiwa/chem-ant
Select materials to output molecules similar to the target molecule with MCTS Solver and Genetic Programming.
https://github.com/akuroiwa/chem-ant
cheminformatics chemoinformatics deap genetic-programming mcts-solver rdkit
Last synced: 5 months ago
JSON representation
Select materials to output molecules similar to the target molecule with MCTS Solver and Genetic Programming.
- Host: GitHub
- URL: https://github.com/akuroiwa/chem-ant
- Owner: akuroiwa
- License: gpl-3.0
- Created: 2022-06-25T13:15:29.000Z (almost 4 years ago)
- Default Branch: main
- Last Pushed: 2024-11-02T11:27:43.000Z (over 1 year ago)
- Last Synced: 2026-01-05T03:27:37.044Z (5 months ago)
- Topics: cheminformatics, chemoinformatics, deap, genetic-programming, mcts-solver, rdkit
- Language: Python
- Homepage: https://chess-ant.readthedocs.io/en/latest/
- Size: 120 KB
- Stars: 6
- Watchers: 1
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# chem-ant
Select materials to output molecules similar to the target molecule with MCTS Solver and Genetic Programming.
This is a part of [Chess-Ant](https://github.com/akuroiwa/chess-ant) project.
If you want to install this package on Python 3.12, please be sure to read the manual above beforehand.
Please install the required packages using the following commands:
```console
pip install git+https://github.com/Global-Chem/global-chem.git#subdirectory=global_chem
pip install git+https://github.com/Global-Chem/global-chem.git#subdirectory=global_chem_extensions
```