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
  ☆102Updated 3 months ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆113Updated 4 years ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆226Updated last month
• getcontacts / getcontacts
  Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
  ☆126Updated 2 years ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆125Updated 6 years ago
• thsa / datawarrior
  Interactive data analysis and visualisation with chemical intelligence
  ☆123Updated 2 weeks ago
• MooersLab / pymolshortcuts
  The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…
  ☆80Updated last year
• Valdes-Tresanco-MS / AMDock
  (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
  ☆70Updated 2 years ago
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆142Updated 6 months ago
• clauswilke / PeptideBuilder
  A simple Python library to generate model peptides
  ☆87Updated 4 years ago
• Electrostatics / apbs
  Software for biomolecular electrostatics and solvation calculations
  ☆106Updated 11 months ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆151Updated 5 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆155Updated 2 weeks ago
• mwojcikowski / smina
  ☆125Updated 6 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆64Updated 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…
  ☆83Updated 2 months ago
• kmansouri / OPERA
  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…
  ☆106Updated last month
• RyanZR / labodock
  LABODOCK: A Colab-Based Molecular Docking Tools
  ☆48Updated 6 months ago
• RashmiKumari / g_mmpbsa
  MM-PBSA method for GROMACS. For full description, please visit homepage:
  ☆67Updated 2 months ago
• paiardin / DockingPie
  A Consensus Docking Plugin for PyMOL
  ☆75Updated last year
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆214Updated 11 months ago
• QVina / qvina
  Accurately speed up AutoDock Vina
  ☆153Updated last year
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆208Updated 2 weeks ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated 2 years ago
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆315Updated last year
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆143Updated last week
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆200Updated this week
• mittinatten / freesasa
  C-library for calculating Solvent Accessible Surface Areas
  ☆151Updated last month