Alternatives and similar repositories for propka

Users that are interested in propka are comparing it to the libraries listed below

• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆335Updated 2 weeks ago
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆240Updated 5 months ago
• Valdes-Tresanco-MS / gmx_MMPBSA
  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
  ☆284Updated last month
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆452Updated last month
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆160Updated 3 weeks ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆190Updated 2 years ago
• forlilab / Meeko
  Interface for AutoDock, molecule parameterization
  ☆312Updated last week
• Discngine / fpocket
  fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…
  ☆419Updated last year
• openmm / pdbfixer
  PDBFixer fixes problems in PDB files
  ☆603Updated last month
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆371Updated this week
• mittinatten / freesasa
  C-library for calculating Solvent Accessible Surface Areas
  ☆166Updated 2 weeks ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆200Updated 2 years ago
• 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…
  ☆214Updated last week
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆268Updated last week
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆304Updated 2 months ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆227Updated last week
• AngelRuizMoreno / Jupyter_Dock
  Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…
  ☆273Updated 2 years ago
• rlabduke / reduce
  Reduce - tool for adding and correcting hydrogens in PDB files
  ☆159Updated 6 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆162Updated 3 months ago
• Amber-MD / pytraj
  Python interface of cpptraj
  ☆184Updated this week
• QVina / qvina
  Accurately speed up AutoDock Vina
  ☆155Updated 2 years ago
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆177Updated last week
• pablo-arantes / making-it-rain
  Cloud-based molecular simulations for everyone
  ☆459Updated last month
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆229Updated 3 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆224Updated last month
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆209Updated last year
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆212Updated last week
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆342Updated this week
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆201Updated 10 months ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆283Updated last month