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    8 repositories

    • cddd

      Public
      Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.
      Python
      •
      MIT License
      •73•0•0•0•Updated Aug 16, 2023Aug 16, 2023

    • aizynthfinder

      Public
      A tool for retrosynthetic planning
      Python
      •
      MIT License
      •136•0•0•1•Updated Aug 2, 2023Aug 2, 2023

    • molskill

      Public
      Learning chemical intuition from humans in the loop. Supporting code.
      Python
      •
      MIT License
      •9•0•0•0•Updated Mar 31, 2023Mar 31, 2023

    • dgl-lifesci

      Public
      Python package for graph neural networks in chemistry and biology
      Python
      •
      Apache License 2.0
      •152•0•0•0•Updated Jan 11, 2023Jan 11, 2023

    • route-distances

      Public
      Tools and routines to calculate distances between synthesis routes and to cluster them.
      Python
      •
      MIT License
      •5•0•0•0•Updated Oct 26, 2022Oct 26, 2022

    • pants

      Public
      The Pantsbuild developer workflow system
      Python
      •
      Apache License 2.0
      •643•0•0•0•Updated Oct 3, 2022Oct 3, 2022

    • mdtraj

      Public
      An open library for the analysis of molecular dynamics trajectories
      C
      •
      GNU Lesser General Public License v2.1
      •280•0•0•1•Updated Sep 6, 2022Sep 6, 2022

    • deepchem

      Public
      Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
      Python
      •
      MIT License
      •1.7k•0•0•0•Updated Sep 6, 2022Sep 6, 2022