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    7 repositories

    • gnina

      Public
      A deep learning framework for molecular docking
      cheminformaticscomputational-chemistrydrug-discoverymolecular-modelingconvolutional-neural-networks
      C++
      •
      Apache License 2.0
      •147•632•54•1•Updated Oct 7, 2024Oct 7, 2024

    • libmolgrid

      Public
      Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
      C++
      •
      Apache License 2.0
      •48•144•19•1•Updated Oct 4, 2024Oct 4, 2024

    • phinder

      Public
      Semi-automatic identification of pharmacophore features from unbound receptor structure using gnina fragment docking
      Python
      •3•5•0•0•Updated Sep 10, 2024Sep 10, 2024

    • scripts

      Public
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •84•24•5•0•Updated Oct 30, 2023Oct 30, 2023

    • models

      Public
      Trained caffe models
      Python
      •23•82•8•0•Updated Sep 18, 2023Sep 18, 2023

    • SolTranNet

      Public
      Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
      Python
      •
      Apache License 2.0
      •14•34•0•0•Updated Jul 6, 2021Jul 6, 2021

    • caffe

      Public
      Caffe: a fast open framework for deep learning.
      C++
      •
      Other
      •19k•1•0•0•Updated Jun 20, 2018Jun 20, 2018