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
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆226Updated 2 weeks ago
• getcontacts / getcontacts
  Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
  ☆125Updated 2 years 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
• Electrostatics / apbs
  Software for biomolecular electrostatics and solvation calculations
  ☆106Updated 10 months ago
• whitead / molcloud
  Make a bunch of molecules
  ☆96Updated 8 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…
  ☆104Updated last month
• Valdes-Tresanco-MS / AMDock
  (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
  ☆70Updated 2 years ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated 2 years ago
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆123Updated 6 years ago
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆141Updated 5 months ago
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆59Updated 2 weeks ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆150Updated 5 months ago
• mwojcikowski / smina
  ☆124Updated 6 years ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆152Updated 3 weeks ago
• AngelRuizMoreno / Jupyter_Dock
  Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…
  ☆269Updated last year
• thsa / datawarrior
  Interactive data analysis and visualisation with chemical intelligence
  ☆120Updated 2 weeks ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆64Updated 2 years ago
• RashmiKumari / g_mmpbsa
  MM-PBSA method for GROMACS. For full description, please visit homepage:
  ☆67Updated 2 months ago
• KULL-Centre / papers
  Material from papers from KULL centre
  ☆69Updated last year
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆115Updated 6 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆192Updated 6 months ago
• clauswilke / PeptideBuilder
  A simple Python library to generate model peptides
  ☆87Updated 4 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆142Updated last week
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆90Updated 2 years ago
• paiardin / DockingPie
  A Consensus Docking Plugin for PyMOL
  ☆75Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆221Updated 4 months ago