KCF-Convoy: efficient Python package to convert KCF chemical substructure fingerprints
Readme
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 for more details.
Use conda
$ 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
$ 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
>>>
$ cd tests
$ python -m unittest *.py
MIT
FAQs
KCF-Convoy: efficient Python package to convert KCF chemical substructure fingerprints
We found that kcfconvoy demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 2 open source maintainers collaborating on the project.
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