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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 12 5

  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 nathan.2099@hotmail.com

    Jupyter Notebook 2

  3. epic-mace epic-mace Public

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

    Python

  4. pKa_TM_hydrides_dataset pKa_TM_hydrides_dataset Public

    Jupyter Notebook

  5. published_code_ekhramen published_code_ekhramen Public

  6. obelix obelix Public

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

    Python 1

Repositories

Showing 7 of 7 repositories
  • chemspax Public

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

    EPiCs-group/chemspax’s past year of commit activity
    Python 12 MIT 5 4 0 Updated Oct 4, 2024
  • obelix Public

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

    EPiCs-group/obelix’s past year of commit activity
    Python 0 GPL-3.0 1 7 1 Updated Oct 2, 2024
  • epic-mace Public

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

    EPiCs-group/epic-mace’s past year of commit activity
    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"

    EPiCs-group/obelix-ml-pipeline’s past year of commit activity
    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 nathan.2099@hotmail.com

    EPiCs-group/ODE_fitter’s past year of commit activity
    Jupyter Notebook 2 0 0 0 Updated May 24, 2023
  • published_code_ekhramen Public
    EPiCs-group/published_code_ekhramen’s past year of commit activity
    0 0 0 0 Updated Jun 1, 2022
  • pKa_TM_hydrides_dataset Public
    EPiCs-group/pKa_TM_hydrides_dataset’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Jan 30, 2022

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