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@EPiCs-group

Evgeny Pidko & Coworkers

A group of theoretical chemists and cheminformaticians under the ideological inspiration of Prof. Dr. Evgeny Pidko

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  1. chemspax chemspax Public

    A Python tool for local chemical space exploration of any structure based on their 3D geometry

    Python 13 4

  2. ODE_fitter 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 2

  3. obelix obelix Public

    An automated workflow for generation & analysis of bidentate ligand containing complexes

    Python 1 2

  4. epic-mace epic-mace Public

    Python package for the automated screening and discovery of octahedral and square-planar mononuclear metal complexes.

    Python

  5. pKa_TM_hydrides_dataset pKa_TM_hydrides_dataset Public

    Jupyter Notebook

  6. published_code_ekhramen published_code_ekhramen Public

Repositories

Showing 8 of 8 repositories
  • obelix-tutorial Public

    Tutorial with examples of MACE, ChemSpaX and OBeLiX

    Jupyter Notebook 0 MIT 0 0 0 Updated Nov 28, 2024
  • obelix Public

    An automated workflow for generation & analysis of bidentate ligand containing complexes

    Python 1 GPL-3.0 2 7 1 Updated Nov 11, 2024
  • chemspax Public

    A Python tool for local chemical space exploration of any structure based on their 3D geometry

    Python 13 MIT 4 4 0 Updated Oct 4, 2024
  • epic-mace Public

    Python package for the automated screening and discovery of octahedral and square-planar mononuclear metal complexes.

    Python 0 GPL-3.0 0 11 0 Updated Sep 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, 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 2 0 0 0 Updated May 24, 2023
  • published_code_ekhramen Public
    0 0 0 0 Updated Jun 1, 2022
  • pKa_TM_hydrides_dataset Public
    Jupyter Notebook 0 MIT 0 0 0 Updated Jan 30, 2022