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    75 repositories

    • tmcat-design

      Public
      Code for the paper "Beyond Predefined Ligand Libraries: A Genetic Algorithm Approach for De Novo Discovery of Catalysts for the Suzuki Coupling Reactions"
      Python
      •0•4•0•0•Updated Nov 15, 2024Nov 15, 2024

    • ESNUEL_ML

      Public
      Estimating Nucleophilicity and Electrophilicity With Atom-Based Machine Learning Predictions of Methyl Affinities
      Jupyter Notebook
      •
      MIT License
      •0•1•1•0•Updated Nov 3, 2024Nov 3, 2024

    • ESNUEL

      Public
      Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities
      Jupyter Notebook
      •
      MIT License
      •0•10•2•0•Updated Oct 21, 2024Oct 21, 2024

    • pKalculator

      Public
      Python
      •
      MIT License
      •2•4•0•0•Updated Oct 10, 2024Oct 10, 2024

    • HAlator

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated Aug 18, 2024Aug 18, 2024

    • MBH_CatalystDiscovery

      Public
      Jupyter Notebook
      •
      MIT License
      •0•3•0•0•Updated Aug 9, 2024Aug 9, 2024

    • mbh_catalyst_ga

      Public
      Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm
      Python
      •
      MIT License
      •2•9•0•1•Updated Jul 15, 2024Jul 15, 2024

    • GA_schrock

      Public
      Genetic algorithm for evolution of the Schrock catalyst.
      Python
      •
      MIT License
      •0•1•0•0•Updated Jun 18, 2024Jun 18, 2024

    • genetic_algorithm_for_nitrogen_fixation

      Public
      Genetic algorithm for evolution of Mo based catalysts for nitrogen fixation
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 18, 2024Jun 18, 2024

    • UQ_validation_methods

      Public
      Python
      •
      MIT License
      •2•6•0•1•Updated Jun 11, 2024Jun 11, 2024

    • xyz2mol

      Public
      Converts an xyz file to an RDKit mol object
      computational-chemistry
      Python
      •
      MIT License
      •70•251•8•6•Updated Mar 26, 2024Mar 26, 2024

    • propka

      Public
      PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
      Python
      •
      GNU Lesser General Public License v2.1
      •59•274•24•0•Updated Feb 19, 2024Feb 19, 2024

    • pharmaFPs

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Sep 1, 2023Sep 1, 2023

    • RegioSQM

      Public
      See http://dx.doi.org/10.1039/C7SC04156J for more details
      Python
      •
      MIT License
      •6•10•0•0•Updated Aug 28, 2023Aug 28, 2023

    • RegioML

      Public
      RegioML predicts the regioselectivity of electrophilic aromatic substitution reactions using machine learning.
      Python
      •
      MIT License
      •4•6•1•0•Updated Jun 7, 2023Jun 7, 2023

    • FP_RF_XAI

      Public
      Jupyter Notebook
      •
      MIT License
      •2•8•0•0•Updated Dec 19, 2022Dec 19, 2022

    • HeckQM

      Public
      A QM-based workflow for determining the regioselectivity of palladium-catalyzed Heck reactions.
      Jupyter Notebook
      •
      MIT License
      •1•4•0•0•Updated Dec 16, 2022Dec 16, 2022

    • molcalc

      Public
      MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online
      HTML
      •
      MIT License
      •20•87•11•0•Updated Sep 15, 2022Sep 15, 2022

    • SI_RegioSQM20

      Public
      Jupyter Notebook
      •
      MIT License
      •1•2•0•0•Updated Aug 11, 2022Aug 11, 2022

    • protonator

      Public
      Quick and dirty protonation
      Jupyter Notebook
      •
      MIT License
      •0•16•0•0•Updated Jun 15, 2022Jun 15, 2022

    • AutomatedReactionsMetaMD

      Public
      Python
      •
      MIT License
      •2•7•0•0•Updated Feb 10, 2022Feb 10, 2022

    • substituent_insulater_screening

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 17, 2021Dec 17, 2021

    • RegioSQM20

      Public
      RegioSQM20 predicts the regioselectivity of electrophilic aromatic substitution reactions in heteroaromatic systems.
      Python
      •
      MIT License
      •5•5•0•0•Updated Dec 13, 2021Dec 13, 2021

    • TakeStep_MLFilter

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Oct 8, 2021Oct 8, 2021

    • ReactionDiscovery

      Public
      Python
      •2•6•0•0•Updated Jul 26, 2021Jul 26, 2021

    • GB_GA

      Public
      Graph-based genetic algorithm
      Python
      •
      MIT License
      •31•85•0•0•Updated Jun 15, 2021Jun 15, 2021

    • tstools

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 14, 2021Jun 14, 2021

    • dha_htvs

      Public
      Jupyter Notebook
      •
      MIT License
      •2•4•0•0•Updated Jun 11, 2021Jun 11, 2021

    • elementary_step_om

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated May 6, 2021May 6, 2021

    • xtb_gaussian

      Public
      Python
      •
      MIT License
      •3•3•0•0•Updated Feb 15, 2021Feb 15, 2021