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gnina

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  1. gnina Public

    A deep learning framework for molecular docking

    C++ 679 154

  2. libmolgrid Public

    Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

    C++ 149 49

Repositories

Showing 7 of 7 repositories
  • gnina Public

    A deep learning framework for molecular docking

    C++ 679 Apache-2.0 154 72 1 Updated Mar 4, 2025
  • libmolgrid Public

    Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

    C++ 149 Apache-2.0 49 19 1 Updated Oct 4, 2024
  • phinder Public

    Semi-automatic identification of pharmacophore features from unbound receptor structure using gnina fragment docking

    Python 6 4 0 0 Updated Sep 10, 2024
  • scripts Public
    Jupyter Notebook 26 BSD-3-Clause 85 5 0 Updated Oct 30, 2023
  • models Public

    Trained caffe models

    Python 86 23 8 0 Updated Sep 18, 2023
  • SolTranNet Public

    Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility

    Python 36 Apache-2.0 15 0 0 Updated Jul 6, 2021
  • caffe Public Forked from BVLC/caffe

    Caffe: a fast open framework for deep learning.

    C++ 1 18,906 0 0 Updated Jun 20, 2018