KFU ChemoInformatics and Molecular Modeling Laboratory

KFU ChemoInformatics and Molecular Modeling Laboratory's repositories

Python source code for 3D/MI/QSAR models

Language:Python54 3 9

CGRs, molecules and reactions manipulation

Language:PythonLGPL-3.041 3 4

Language:PythonGPL-3.014 3 3

Russian Drug Reaction Corpus (RuDReC)

Language:Jupyter NotebookCC0-1.03 20

scripts for priroda

Language:Python1 20

Lab WEB-site

Language:TeX1 20

Language:PythonAGPL-3.01 40

Utilities based on CGRtools which can be useful for chemical data processing

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Forward synthesis planning system

LGPL-3.0020

Language:PythonLGPL-3.0010

Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".

Language:PythonLGPL-3.0000

Language:PythonAGPL-3.0010

Language:JavaScriptAGPL-3.0030

Language:Python002