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    11 repositories

    • mapchiral

      Public
      Chiral version of the MinHashed Atom-Pair Fingerprint
      Python
      •
      Other
      •4•0•0•0•Updated Sep 27, 2024Sep 27, 2024

    • MultiStepRetrosynthesisTTL

      Public
      Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
      chemistrysynthesistransformer-architecturebiocatalysisretrosynthesisretrosynthesis-reaction-pathway
      Python
      •
      Other
      •5•17•0•0•Updated Jul 2, 2024Jul 2, 2024

    • OpenNMT-py

      Public
      Python
      •
      MIT License
      •6•13•1•1•Updated Jul 2, 2024Jul 2, 2024

    • mhfp

      Public
      Molecular MHFP fingerprints for cheminformatics applications
      Python
      •
      MIT License
      •18•84•5•0•Updated Feb 16, 2023Feb 16, 2023

    • pca

      Public
      The tool chain to create colored maps for chemical spaces using incremental PCA and binning.
      Python
      •0•4•0•3•Updated Jun 21, 2022Jun 21, 2022

    • RAscore

      Public
      Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
      Python
      •
      MIT License
      •30•78•3•0•Updated Aug 25, 2021Aug 25, 2021

    • PDGA-MAP4_AP

      Public
      Python
      •2•7•1•0•Updated Jun 30, 2021Jun 30, 2021

    • PeptideDesignGA

      Public
      Python
      •7•14•0•0•Updated Dec 13, 2020Dec 13, 2020

    • RingBreaker

      Public
      Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring systems. The code does not support full tree search and is intended as supplementary material to the published paper.
      Python
      •
      MIT License
      •5•11•0•0•Updated May 25, 2020May 25, 2020

    • GDBChEMBL

      Public
      Score SMILES encoded structures for synthetic feasibility using ChEMBL compounds as reference
      Python
      •2•9•1•0•Updated Dec 20, 2019Dec 20, 2019

    • LSTM_DrugAnalogGeneration

      Public
      Python
      •3•2•0•0•Updated Feb 22, 2019Feb 22, 2019