KCF-Convoy: efficient Python package to convert KCF chemical substructure fingerprints
Project description
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.
Contact
Author: maskot@chemsys.t.u-tokyo.ac.jp
Maintainer: suecharo@g.ecc.u-tokyo.ac.jp
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