Description:

kcfconvoy 0.0.5

# KCF-Convoy: efficient Python package to convert KCF chemical substructure fingerprints
KCF-Convoy is a new Python package to generate KCF formats and KCF-S fingerprints from Molfile, SDF, SMILES and InChI seamlessly.
Obtained KCF-S were applied to a series of machine learning binary classification methods to distinguish herbicides from other pes- ticides, and also to find characteristic substructures in a specific genus.
Visit [GitHub Wiki](https://github.com/KCF-Convoy/kcfconvoy/wiki) for more details.
## Usage
Use conda
`bash $ git clone git@github.com:KCF-Convoy/kcfconvoy.git cdkcfconvoy conda install -c conda-forge rdkit $ python3 setup.py install `
Use docker and docker-compose
`bash $ git clone git@github.com:KCF-Convoy/kcfconvoy.git cdkcfconvoy docker-compose up -d --build $ docker-compose exec app bash root@e9ea26cc0217:/opt/kcfconvoy# python3 Python 3.8.0 | packaged by conda-forge | (default, Nov 22 2019, 19:11:38) [GCC 7.3.0] :: Anaconda, Inc. on linux Type "help", "copyright", "credits" or "license" for more information. >>> import kcfconboy >>> `
### Run tests
`bash cdtests python -m unittest *.py `
## Contact

Author: maskot@chemsys.t.u-tokyo.ac.jp
Maintainer: suecharo@g.ecc.u-tokyo.ac.jp

## License
MIT

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

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