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KCF-Convoy: efficient Python package to convert KCF chemical substructure fingerprints

Project description

# 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 $ cd kcfconvoy $ 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 $ cd kcfconvoy $ 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 $ cd tests $ python -m unittest *.py `

## Contact

## License

MIT

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