Alternatives and similar repositories for drug-computing

Users that are interested in drug-computing are comparing it to the libraries listed below

• volkamerlab / opencadd
  A Python library for structural cheminformatics
  ☆103Updated 2 months ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆120Updated 2 years ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆233Updated this week
• MooersLab / pymolshortcuts
  The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…
  ☆86Updated 4 months ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆112Updated 4 years ago
• getcontacts / getcontacts
  Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
  ☆138Updated 2 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆69Updated 3 months ago
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆148Updated 11 months ago
• PatWalters / chem_tutorial
  ☆90Updated 4 years ago
• clauswilke / PeptideBuilder
  A simple Python library to generate model peptides
  ☆94Updated 5 years ago
• Valdes-Tresanco-MS / AMDock
  (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
  ☆74Updated 2 years ago
• mittinatten / freesasa
  C-library for calculating Solvent Accessible Surface Areas
  ☆175Updated 2 months ago
• Electrostatics / apbs
  Software for biomolecular electrostatics and solvation calculations
  ☆125Updated last year
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆166Updated 2 months ago
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆137Updated 6 years ago
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆62Updated 6 months ago
• janash / iqb-2024
  Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking
  ☆72Updated last year
• RashmiKumari / g_mmpbsa
  MM-PBSA method for GROMACS. For full description, please visit homepage:
  ☆68Updated 8 months ago
• QVina / qvina
  Accurately speed up AutoDock Vina
  ☆158Updated 2 years ago
• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆89Updated 8 months ago
• Valdes-Tresanco-MS / AMDock-win
  (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
  ☆68Updated 3 years ago
• paiardin / DockingPie
  A Consensus Docking Plugin for PyMOL
  ☆79Updated last year
• AngelRuizMoreno / Jupyter_Dock
  Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…
  ☆275Updated 2 years ago
• kmansouri / OPERA
  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…
  ☆114Updated 7 months ago
• thsa / datawarrior
  Interactive data analysis and visualisation with chemical intelligence
  ☆148Updated last week
• KULL-Centre / papers
  Material from papers from KULL centre
  ☆71Updated last year
• harryjubb / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆84Updated last week
• mwojcikowski / smina
  ☆135Updated 7 years ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆167Updated last week
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆179Updated 4 months ago