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    • Python
      0010Updated Dec 23, 2024Dec 23, 2024
    • peleffy

      Public
      The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
      Python
      MIT License
      8000Updated Dec 3, 2024Dec 3, 2024
    • Python
      Other
      0000Updated Nov 29, 2024Nov 29, 2024
    • mlcolvar

      Public
      A unified framework for machine learning collective variables for enhanced sampling simulations
      Python
      MIT License
      27000Updated Oct 30, 2024Oct 30, 2024
    • This package contains the analysis script and the raw data to reproduce the results from the first demo of Nostrum's web app
      Python
      GNU General Public License v2.0
      0000Updated Nov 9, 2023Nov 9, 2023
    • Issue tracker of the NBDSuite web app
      0000Updated Oct 6, 2023Oct 6, 2023
    • C
      Apache License 2.0
      0000Updated May 18, 2023May 18, 2023
    • wjelement

      Public
      C++ librayr for PELE
      C
      MIT License
      0000Updated Oct 11, 2022Oct 11, 2022
    • Python
      0000Updated Sep 21, 2022Sep 21, 2022
    • frag_pele

      Public
      FrAG, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space
      Python
      MIT License
      13100Updated Sep 5, 2022Sep 5, 2022
    • alphafold

      Public
      Open source code for AlphaFold.
      Python
      Apache License 2.0
      2.3k000Updated Aug 12, 2022Aug 12, 2022
    • p38alpha

      Public
      R
      0000Updated Apr 22, 2022Apr 22, 2022
    • Python
      MIT License
      0000Updated Nov 17, 2021Nov 17, 2021
    • masif

      Public
      MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
      Python
      Apache License 2.0
      157000Updated Sep 14, 2021Sep 14, 2021
    • media

      Public
      0000Updated Sep 2, 2021Sep 2, 2021
    • miscellaneous of python scripts for drug discovery
      Python
      MIT License
      0000Updated Jul 1, 2020Jul 1, 2020