Alternatives and similar repositories for off-ffcompare

Users that are interested in off-ffcompare are comparing it to the libraries listed below

• xchem / fragalysis-package
  A repo for analysis of ensembles of protein-ligand complexes
  ☆29Updated 3 months ago
• ldomic / lintools
  Python script that creates 2D protein-ligand interaction images
  ☆14Updated 7 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• PatWalters / metk
  Model Evaluation Toolkit
  ☆27Updated 6 years ago
• michellab / FreeEnergyNetworkAnalysis
  Software for automated processing of alchemical free energy calculations
  ☆10Updated 2 years ago
• ammvitor / CAT
  ☆10Updated 6 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago
• XiaohuaZhangLLNL / VinaLC
  A parallel molecular docking program based on AutoDock Vina
  ☆19Updated 6 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• iwatobipen / chemo_info
  ☆32Updated last month
• ParkerdeWaal / AMBER-Maestro-lipid-tutorial
  Tutorial to build AMBER compatable protein+lipid systems
  ☆15Updated 8 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago
• gersteinlab / STRESS
  ☆8Updated 6 years ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆28Updated 7 months ago
• ADicksonLab / flexibletopology
  ML-based molecular representation models using PyTorch
  ☆11Updated last week
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• chembience / chembience
  A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
  ☆44Updated 2 months ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆20Updated 5 years ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆19Updated 3 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 4 months ago
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 5 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• CBDD / pyMDmix
  ☆13Updated last week
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 6 months ago