Alternatives and similar repositories for openmoltools:

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

• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆71Updated 2 months ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 weeks ago
• forcefield / DiffNet
  ☆21Updated 4 years ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated last week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated last month
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆60Updated 4 years ago
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆65Updated 5 months ago
• nglviewer / mdsrv
  MD trajectory server
  ☆34Updated last year
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆95Updated last year
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆32Updated 3 weeks ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆114Updated 6 years ago
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆87Updated last year
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆39Updated last year
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆52Updated 3 months ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆47Updated 4 years ago
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆53Updated this week
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated 2 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆32Updated 5 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated last month
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆56Updated 3 months ago
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆28Updated 6 months ago
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆62Updated 3 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆73Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆66Updated last week