schlessinger-lab / pyvol

Related projects ⓘ

Alternatives and complementary repositories for pyvol

• xchem / fragalysis
  A repo for analysis of ensembles of protein-ligand complexes
  ☆29Updated last year
• iwatobipen / chemo_info
  ☆32Updated 3 years ago
• mmtsb / toolset
  MMTSB Tool Set
  ☆30Updated 2 weeks ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 5 years ago
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆27Updated 7 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 6 years ago
• czodrowskilab / VSFlow
  ☆85Updated last year
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆50Updated 3 weeks ago
• CBDD / pyMDmix
  ☆13Updated 11 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆43Updated 3 years ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆40Updated 5 months ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆51Updated last year
• DLab / RIP-MD
  ☆13Updated 6 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆41Updated this week
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆33Updated 3 years ago
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆18Updated 3 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆32Updated 11 months ago
• ci-lab-cz / streamd
  Automate MD associated calculations
  ☆35Updated this week
• ci-lab-cz / easydock
  ☆37Updated 3 months ago
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆37Updated last year
• liedllab / surface_analyses
  Scores for Hydrophobicity and Charges based on SASAs
  ☆23Updated 2 months ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 6 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 9 months ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆24Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆31Updated last year
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆23Updated 5 months ago
• ldomic / lintools
  Python script that creates 2D protein-ligand interaction images
  ☆14Updated 6 years ago