Repositories list

• streamd

  Public
  Fully automated high-throughput MD pipeline

  molecular-dynamicsmolecular-dynamics-simulationgromacs+ 1gromacs-tools

  Python

  •

  MIT License

  •15•67•6•1•Updated Aug 19, 2025Aug 19, 2025

• easydock

  Public
  Fully automated docking pipeline (can be run in distributed environments)

  molecular-docking

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •16•47•6•1•Updated Aug 19, 2025Aug 19, 2025

• check-std

  Public
  Python

  •0•0•0•0•Updated Jun 29, 2025Jun 29, 2025

• docking-files

  Public
  Python

  •5•3•0•2•Updated Jun 16, 2025Jun 16, 2025

• crem-dock

  Public
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking

  chemoinformaticsdrug-designdenovo-design

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •5•26•6•0•Updated May 29, 2025May 29, 2025

• crem-pharm

  Public
  de-novo-drug-design

  Python

  •

  GNU General Public License v3.0

  •0•1•1•0•Updated May 20, 2025May 20, 2025

• MolGpKa

  Public
  The graph-convolutional neural network for pka prediction

  Python

  •

  MIT License

  •31•1•0•0•Updated May 14, 2025May 14, 2025

• pharmd

  Public
  MD pharmacophores and virtual screening

  chemoinformaticspharmacophore-models

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •17•33•4•0•Updated Dec 15, 2023Dec 15, 2023

• ibenchmark

  Public
  Benchmark interpretation of QSAR models

  Jupyter Notebook

  •

  MIT License

  •6•15•0•0•Updated Aug 12, 2022Aug 12, 2022

• hit-likeness

  Public
  Hit-likeness estimation

  chemoinformatics

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •2•2•0•0•Updated Mar 14, 2020Mar 14, 2020