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    23 repositories

    • CSP5

      Public
      Code for training CSP5 models.
      Python
      •
      MIT License
      •0•3•0•0•Updated Apr 14, 2026Apr 14, 2026

    • surge

      Public
      A Fast Chemical Graph Generator
      C
      •
      Apache License 2.0
      •18•0•0•0•Updated Apr 8, 2026Apr 8, 2026

    • Iron-catalyzed-Kumada-Couplings

      Public
      Database and code related to iron-catalyzed Kumada Couplings and applying ML to predict yield
      Jupyter Notebook
      •0•0•0•0•Updated Mar 11, 2026Mar 11, 2026

    • IR.Cai

      Public
      Python
      •
      MIT License
      •1•1•0•0•Updated Aug 21, 2025Aug 21, 2025

    • SCC

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Aug 13, 2025Aug 13, 2025

    • DP4-star

      Public
      Python
      •
      MIT License
      •0•2•0•0•Updated Mar 19, 2025Mar 19, 2025

    • VRAI-selectivity

      Public
      Codes from VRAI-selectivity: calculation of selectivity beyond transition state theory publication
      Python
      •
      MIT License
      •3•0•0•0•Updated Mar 3, 2025Mar 3, 2025

    • TwoBondChem

      Public
      Jupyter Notebook
      •0•2•0•0•Updated Jul 17, 2024Jul 17, 2024

    • Diamond-Energy-III

      Public
      Python
      •0•0•0•0•Updated Jul 6, 2024Jul 6, 2024

    • Diamond-Energy-II

      Public
      Python
      •0•0•0•0•Updated Jul 6, 2024Jul 6, 2024

    • Diamond_energy

      Public
      Python
      •0•0•0•0•Updated Jul 6, 2024Jul 6, 2024

    • CSearch_alignmol

      Public
      Processing macromodel output file with alignmol function from RDkit
      Jupyter Notebook
      •1•0•0•0•Updated Jan 21, 2024Jan 21, 2024

    • Script_im

      Public
      Scripts for computational investigations of large and flexible chemical systems based on the conformation labelling system, ONIOM calculations in Python 3
      Jupyter Notebook
      •3•1•0•0•Updated Jan 21, 2024Jan 21, 2024

    • DP5

      Public
      Python workflow for DP5 and DP4 analysis of organic molecules
      Python
      •
      Other
      •109•201•20•0•Updated Dec 1, 2023Dec 1, 2023

    • InChiMarkush

      Public
      A tool to deconstruct MarkInChi codes. It only understands a small subset of a draft of a MarkInChI syntax, and does not make use of the pseudo-element facility…
      pythonchemistryinchi
      pythonchemistryinchiinchi-key
      Python
      •
      MIT License
      •2•2•0•0•Updated Nov 29, 2023Nov 29, 2023

    • CONFPASS

      Public
      Conformer Prioritizations & Analysis for DFT reoptimisations
      Python
      •
      MIT License
      •2•6•0•0•Updated Aug 2, 2023Aug 2, 2023

    • Knowledge_transfer_with_Tanimoto_similarity

      Public
      Code for the paper - Quantifying applicability domain transferability using Tanimoto similarity: a toxicological perspective
      Jupyter Notebook
      •1•0•0•0•Updated Jul 31, 2023Jul 31, 2023

    • DART-project

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Jul 31, 2023Jul 31, 2023

    • ames_interpretability

      Public
      Uncertainty aware and explainable Bayesian neural network for prediction of Ames mutagenicity
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Jun 29, 2023Jun 29, 2023

    • MIE_atlas

      Public
      Modelling pipeline for predicting molecular initiating events
      Python
      •
      MIT License
      •1•0•0•0•Updated Jun 29, 2023Jun 29, 2023

    • InChiQRCodes

      Public
      A website which converts an InChI key for a chemical into a QR code which directs to its relevant PubChem page
      pythonchemistryqrcode-generator
      pythonchemistryqrcode-generatorinchiinchi-key
      HTML
      •
      MIT License
      •1•0•0•0•Updated Feb 2, 2022Feb 2, 2022

    • DP4-AI

      Public
      0•2•0•0•Updated Aug 30, 2021Aug 30, 2021

    • Goodman-lab

      Public
      Overview
      0•0•0•0•Updated Jun 1, 2021Jun 1, 2021
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