Alternatives and similar repositories for pyvol:

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

• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆19Updated 3 years ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆56Updated 2 months ago
• iwatobipen / chemo_info
  ☆32Updated 4 years ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆42Updated 9 months ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 6 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• xchem / fragalysis-package
  A repo for analysis of ensembles of protein-ligand complexes
  ☆29Updated last month
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆20Updated 5 years ago
• CBDD / pyMDmix
  ☆13Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• czodrowskilab / VSFlow
  ☆86Updated 2 weeks ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆53Updated 2 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆37Updated 11 months ago
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆27Updated 5 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆45Updated this week
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated last year
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆15Updated 4 years ago
• HuiLiuCode / CaFE_Plugin
  a VMD plugin for binding affinity prediction using end-point free energy methods
  ☆28Updated 8 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆56Updated 3 weeks ago
• mmtsb / toolset
  MMTSB Tool Set
  ☆31Updated 4 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆42Updated last month
• LBC-LNBio / pyKVFinder
  pyKVFinder: Python-C parallel KVFinder
  ☆24Updated this week
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 11 months ago
• leeping / OpenMM-MD
  Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
  ☆27Updated 10 months ago