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.

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Contact

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