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
- Author: maskot@chemsys.t.u-tokyo.ac.jp
- Maintainer: suecharo@g.ecc.u-tokyo.ac.jp
## License
MIT
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Filename, size | File type | Python version | Upload date | Hashes |
---|---|---|---|---|
Filename, size kcfconvoy-0.0.5-py3-none-any.whl (20.3 kB) | File type Wheel | Python version py3 | Upload date | Hashes View |
Hashes for kcfconvoy-0.0.5-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 4d4d23cd5c87d80a16202f6ada7b11b843f971b5e1ac0d7f2f221c013c03d015 |
|
MD5 | 7db204bc0a35e531b6772b4afac59695 |
|
BLAKE2-256 | a203ace04602ab489b576d71f7b19e325e8f3570f1503ea5e5885cb31bb33d36 |