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@cimm-kzn KFU ChemoInformatics and Molecular Modeling Laboratory

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    18 repositories

    • rc_cvae

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Oct 31, 2024Oct 31, 2024

    • s-vae-tf

      Public
      Tensorflow implementation of Hyperspherical Variational Auto-Encoders
      Python
      •
      MIT License
      •39•0•0•0•Updated Oct 30, 2024Oct 30, 2024

    • 3D-MIL-QSAR

      Public
      Multi-instance ML for ligand bioactivity prediction
      Python
      •18•54•9•0•Updated Jul 26, 2024Jul 26, 2024

    • iSynthesis

      Public
      Forward synthesis planning system
      GNU Lesser General Public License v3.0
      •0•0•0•0•Updated Jul 15, 2024Jul 15, 2024

    • chython

      Public
      Library for processing molecules and reactions in python way
      Python
      •
      GNU Lesser General Public License v3.0
      •10•0•0•0•Updated May 30, 2024May 30, 2024

    • CIMtools

      Public
      Python
      •
      GNU General Public License v3.0
      •17•14•1•1•Updated Dec 25, 2023Dec 25, 2023

    • CGRdb

      Public
      Python
      •
      GNU Lesser General Public License v3.0
      •12•0•0•0•Updated Aug 5, 2023Aug 5, 2023

    • CIMM

      Public
      Lab WEB-site
      TeX
      •5•1•0•0•Updated Jun 9, 2023Jun 9, 2023

    • CGRtools

      Public
      CGRs, molecules and reactions manipulation
      Python
      •
      GNU Lesser General Public License v3.0
      •38•43•1•0•Updated Oct 31, 2022Oct 31, 2022

    • CGRutils

      Public
      Utilities based on CGRtools which can be useful for chemical data processing
      0•0•0•0•Updated Dec 23, 2021Dec 23, 2021

    • hyfactor

      Public
      Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
      Python
      •
      GNU Lesser General Public License v3.0
      •8•0•0•0•Updated Dec 6, 2021Dec 6, 2021

    • StructureFingerprint

      Public
      Python
      •5•0•0•0•Updated Sep 25, 2021Sep 25, 2021

    • AAMFixer

      Public
      Jupyter Notebook
      •
      Creative Commons Zero v1.0 Universal
      •2•3•0•0•Updated Jul 26, 2021Jul 26, 2021

    • MWUI

      Public archive
      Python
      •
      GNU Affero General Public License v3.0
      •1•0•0•1•Updated Jan 5, 2021Jan 5, 2021

    • RuDReC

      Public
      Russian Drug Reaction Corpus (RuDReC)
      4•8•1•0•Updated Dec 29, 2020Dec 29, 2020

    • naivemapper

      Public
      Python
      •
      GNU Affero General Public License v3.0
      •0•1•0•0•Updated Jul 20, 2018Jul 20, 2018

    • nmrdb

      Public
      JavaScript
      •
      GNU Affero General Public License v3.0
      •0•0•0•0•Updated Jun 17, 2016Jun 17, 2016

    • any2p

      Public
      scripts for priroda
      Python
      •1•1•0•0•Updated Dec 8, 2014Dec 8, 2014