Alternatives and similar repositories for X-Entropy

Users that are interested in X-Entropy are comparing it to the libraries listed below

• MobleyLab / Training
  Lab policies, training, style guides, etc.
  ☆34Updated last year
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆44Updated 2 years ago
• leeping / OpenMM-MD
  Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
  ☆28Updated last year
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 3 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated 8 months ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆24Updated 2 years ago
• mqcomplab / MultipleComparisons
  ☆34Updated 3 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated 10 months ago
• samplchallenges / SAMPL9
  ☆30Updated last year
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆60Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆44Updated last month
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆61Updated 7 months ago
• czodrowskilab / 5minfame
  ☆37Updated 2 years ago
• susanhleung / SuCOS
  ☆19Updated 6 years ago
• LucyJimenez / MDanalysis_Workshop
  Workshop - Analysis of Molecular Dynamics Simulation Using Python
  ☆19Updated 5 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 4 years ago
• pstansfeld / MemProtMD
  ☆45Updated 3 months ago
• bioexcel / cp2K_qmmm_tutorials_for_biological_simulations
  Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
  ☆22Updated 5 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• mmtsb / toolset
  MMTSB Tool Set
  ☆32Updated last week
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆29Updated last month
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last year