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    6 repositories

    • Photoswitches

      Public
      Photoswitch data and code for the modeling of photoswitch properties
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Jan 31, 2025Jan 31, 2025

    • DistanceDistributionDescriptors

      Public
      Smeared radial distribution 3D descriptors
      Python
      •
      MIT License
      •1•0•0•0•Updated Feb 7, 2024Feb 7, 2024

    • RePathDB

      Public
      Reaction Pathway Database
      chemical-reaction-networkschemical-reactionsquantum-chemistry-automation
      Python
      •
      GNU Lesser General Public License v3.0
      •1•2•0•1•Updated Feb 2, 2024Feb 2, 2024

    • CGRdb2

      Public
      Python
      •
      GNU General Public License v3.0
      •6•9•0•0•Updated Dec 29, 2022Dec 29, 2022

    • RFEstimator

      Public
      BASIC
      •
      GNU General Public License v3.0
      •2•0•0•0•Updated Sep 9, 2021Sep 9, 2021

    • rdkit-db

      Public
      Repo for testing RDkit database
      Python
      •
      MIT License
      •1•5•0•0•Updated Sep 9, 2021Sep 9, 2021