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@EPiCs-group Evgeny Pidko & Coworkers

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    8 repositories

    • obelix-tutorial

      Public
      Tutorial with examples of MACE, ChemSpaX and OBeLiX
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Nov 28, 2024Nov 28, 2024

    • obelix

      Public
      An automated workflow for generation & analysis of bidentate ligand containing complexes
      Python
      •
      GNU General Public License v3.0
      •2•1•7•1•Updated Nov 11, 2024Nov 11, 2024

    • chemspax

      Public
      A Python tool for local chemical space exploration of any structure based on their 3D geometry
      Python
      •
      MIT License
      •4•13•4•0•Updated Oct 4, 2024Oct 4, 2024

    • epic-mace

      Public
      Python package for the automated screening and discovery of octahedral and square-planar mononuclear metal complexes.
      stereomer-searchingconformer-generationmetal-complexes
      Python
      •
      GNU General Public License v3.0
      •0•0•11•0•Updated Sep 30, 2024Sep 30, 2024

    • obelix-ml-pipeline

      Public
      Data and code related to the ML pipeline used in the paper "Probing Machine Learning Models Based on High-Throughput Experimentation Data for the Discovery of Asymmetric Hydrogenation Catalysts"
      Jupyter Notebook
      •0•0•9•1•Updated Jul 17, 2024Jul 17, 2024

    • ODE_fitter

      Public
      Repository for Chemfit and Chemscreen, kinetic data fitting programs. I'd love any questions about the program. I can be reached on [email protected]
      Jupyter Notebook
      •0•2•0•0•Updated May 24, 2023May 24, 2023

    • published_code_ekhramen

      Public
      0•0•0•0•Updated Jun 1, 2022Jun 1, 2022

    • pKa_TM_hydrides_dataset

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Jan 30, 2022Jan 30, 2022