Repositories list

• FlexAIDdS

  Public
  Modernized FlexAID fully flexible, in C++20 with python bindings. Updated NRGsuite, the PyMOL plugin GUI.

  C++

  •

  Apache License 2.0

  •1•1•0•0•Updated Mar 29, 2026Mar 29, 2026

• FlexAID-dS

  Public
  FlexAID∆S — Flexible Artificial Intelligence Docking now Entropy-aware with full thermodynamics analyses, a modern C++20 code accelerated with CUDA/Metal/AVX2/A…

  C++

  •

  Apache License 2.0

  •1•0•0•0•Updated Mar 6, 2026Mar 6, 2026

• NRGRank

  Public
  Python

  •

  GNU General Public License v3.0

  •2•4•0•0•Updated Jan 15, 2026Jan 15, 2026

• Surfaces

  Public
  Python

  •4•16•0•1•Updated Sep 26, 2025Sep 26, 2025

• NRGSuite-Qt

  Public
  Python

  •1•3•0•0•Updated Sep 25, 2025Sep 25, 2025

• vcon-py

  Public
  C

  •0•0•0•0•Updated Sep 3, 2025Sep 3, 2025

• flexaid-py

  Public
  Python

  •0•0•0•0•Updated Aug 27, 2025Aug 27, 2025

• FlexAID

  Public
  Flexible Artificial Intelligence Docking

  protein-ligand-dockingdockingligand-screening+ 4

  protein-ligand-dockingdockingligand-screeningprotein-ligand-interactionsprotein-ligand-binding-conformationprotein-ligand-interfacesmolecular-docking

  C++

  •

  Apache License 2.0

  •14•18•0•2•Updated Aug 27, 2025Aug 27, 2025

• processligand-py

  Public
  Python

  •0•0•0•0•Updated Aug 26, 2025Aug 26, 2025

• Process_Ligand

  Public
  Ligand and target files processing software to prepare the files needed for FlexAID.

  C++

  •1•3•0•0•Updated Aug 26, 2025Aug 26, 2025

• getcleft-py

  Public
  Python

  •0•1•0•0•Updated Aug 6, 2025Aug 6, 2025

• Get_Cleft

  Public
  The Get_Cleft program detects cavities in PDB-formated macromolecular structure models. It is based on the Surfnet algorithm of Laskowski et al.

  C

  •5•5•0•0•Updated Aug 6, 2025Aug 6, 2025

• Vcontacts

  Public
  The method calculates the planes of contact the center atom makes will each atom in the contact list, then determines the points of intersection of the planes …

  C

  •1•2•0•0•Updated Feb 19, 2025Feb 19, 2025

• MOR_DynaSig-ML

  Public
  A Jupyter notebook allowing readers of the Galdino et al. (2024) article to train their own predictive ENCoM ES models with DynaSig-ML.

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •0•0•0•0•Updated Jan 17, 2024Jan 17, 2024

• nrglab.github.io

  Public
  HTML

  •0•0•0•0•Updated Jul 15, 2023Jul 15, 2023

• NRGsuite

  Public
  NRGsuite is a PyMOL plugin (GUI) for FlexAID

  pymol-pluginprotein-ligand-dockingprotein-ligand-interactions+ 1

  pymol-pluginprotein-ligand-dockingprotein-ligand-interactionsmolecular-docking

  Python

  •7•4•0•0•Updated Jul 7, 2023Jul 7, 2023

• HTS_LargeScaleDocking

  Public
  Perl

  •2•0•0•0•Updated Feb 15, 2021Feb 15, 2021

• GetPDBseq

  Public
  GetPDBSeq.pl is a Perl script to extract sequence information from a PDB file

  Perl

  •1•2•0•0•Updated Jan 30, 2020Jan 30, 2020

• ENCoM

  Public
  Elastic Network Contact Model (coarse-grained Normal Mode Analysis software)

  protein-structureconformational-analysisnormal-modes+ 1

  protein-structureconformational-analysisnormal-modesnormal-mode-analysis

  C

  •8•14•0•0•Updated Jul 29, 2017Jul 29, 2017

• IsoMif

  Public
  IsoMif Development

  C++

  •9•8•0•1•Updated Jul 21, 2016Jul 21, 2016