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 6 months ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆226Updated this week
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆113Updated 4 years ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆118Updated 2 years ago
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• Electrostatics / apbs
  Software for biomolecular electrostatics and solvation calculations
  ☆115Updated last year
• getcontacts / getcontacts
  Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
  ☆132Updated 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…
  ☆84Updated 2 months ago
• Valdes-Tresanco-MS / AMDock
  (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
  ☆74Updated 2 years ago
• mwojcikowski / smina
  ☆132Updated 7 years ago
• clauswilke / PeptideBuilder
  A simple Python library to generate model peptides
  ☆88Updated 4 years ago
• thsa / datawarrior
  Interactive data analysis and visualisation with chemical intelligence
  ☆130Updated 2 weeks ago
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆145Updated 9 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆161Updated 3 months ago
• RyanZR / labodock
  LABODOCK: A Colab-Based Molecular Docking Tools
  ☆50Updated 9 months ago
• mittinatten / freesasa
  C-library for calculating Solvent Accessible Surface Areas
  ☆164Updated this week
• paiardin / DockingPie
  A Consensus Docking Plugin for PyMOL
  ☆78Updated last year
• kmansouri / OPERA
  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…
  ☆111Updated 4 months ago
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆60Updated 3 months ago
• VirtualFlow / VFVS
  VirtualFlow for Virtual Screening
  ☆179Updated 2 months ago
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆131Updated 6 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆67Updated 3 weeks ago
• QVina / qvina
  Accurately speed up AutoDock Vina
  ☆155Updated 2 years ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆156Updated last week
• RashmiKumari / g_mmpbsa
  MM-PBSA method for GROMACS. For full description, please visit homepage:
  ☆68Updated 5 months ago
• AngelRuizMoreno / Jupyter_Dock
  Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…
  ☆272Updated 2 years ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆153Updated 2 weeks ago
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆321Updated last year
• harmslab / pdbtools
  A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files
  ☆180Updated 6 years ago
• pulimeng / DeepDrug3D
  A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.
  ☆105Updated 4 years ago