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@insilichem

InsiliChem

Computational solutions for chemobiotechnology

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  1. gaudi gaudi Public

    GaudiMM: A modular optimization platform for molecular design

    Python 32 14

  2. biometall biometall Public

    BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.

    Python 10

  3. talaia talaia Public

    Simplistic 3D dictionary of amino acids using geometric shapes for UCSF Chimera

    Python 5

  4. ommprotocol ommprotocol Public

    A command line application to launch molecular dynamics simulations with OpenMM

    Python 39 8

  5. garleek garleek Public

    ↪️ QM/MM interfacing in Python ↩️

    Python 10 6

  6. pychimera pychimera Public

    Use UCSF Chimera Python API in a standard interpreter

    Python 58 10

Repositories

Showing 10 of 43 repositories
  • utils_PpDyP Public

    Scripts used in pulished papers

    insilichem/utils_PpDyP’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Oct 1, 2024
  • gpathfinder Public

    Identification of ligand binding pathways by a multi-objective genetic algorithm

    insilichem/gpathfinder’s past year of commit activity
    Python 5 LGPL-3.0 1 2 0 Updated Sep 25, 2024
  • BioBrigit Public

    BioBrigit: Hybrid machine learning and knowledge-based approach for the prediction of metal diffusion pathways through proteins

    insilichem/BioBrigit’s past year of commit activity
    Python 1 0 0 0 Updated Sep 23, 2024
  • utils_water_networks Public

    Scripts used for the analysis and data generation of GH3 HvExoI water networks

    insilichem/utils_water_networks’s past year of commit activity
    Python 0 0 0 0 Updated Aug 1, 2024
  • insilichem_com Public

    InsiliChem website, powered by Hugo and Netlify

    insilichem/insilichem_com’s past year of commit activity
    HTML 0 0 1 0 Updated Jul 4, 2024
  • catalytic_amyloids Public
    insilichem/catalytic_amyloids’s past year of commit activity
    Python 0 LGPL-3.0 0 0 0 Updated Jun 18, 2024
  • talaia Public

    Simplistic 3D dictionary of amino acids using geometric shapes for UCSF Chimera

    insilichem/talaia’s past year of commit activity
    Python 5 LGPL-3.0 0 0 0 Updated May 10, 2024
  • gaudi Public

    GaudiMM: A modular optimization platform for molecular design

    insilichem/gaudi’s past year of commit activity
    Python 32 LGPL-3.0 14 6 1 Updated May 10, 2024
  • biometall Public

    BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.

    insilichem/biometall’s past year of commit activity
    Python 10 LGPL-3.0 0 2 0 Updated May 10, 2024
  • utils_PsG3Ox Public

    Scripts used to analyze the protein-ligand docking calculations and the MD and GaMD trajectories of the Pseudoarthrobacter siccitolerans Glycoside 3-oxidase (PsGO3x) system

    insilichem/utils_PsG3Ox’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Sep 15, 2023
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