Metadata-Version: 2.1
Name: kcfconvoy
Version: 0.0.5
Summary: KCF-Convoy: efficient Python package to convert KCF chemical substructure fingerprints
Home-page: https://github.com/KCF-Convoy/kcfconvoy
Author: maskot1977
Author-email: maskot@chemsys.t.u-tokyo.ac.jp
License: MIT
Keywords: bio-Informatics kcf kcfconvoy smiles
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Dist: IPython
Requires-Dist: matplotlib
Requires-Dist: networkx (==2.3)
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: sklearn

# 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

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

## License

MIT


