Alternatives and similar repositories for GuthrieSolv

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

• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆74Updated last week
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆29Updated 10 months ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆32Updated 3 weeks ago
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 5 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated 2 weeks ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated this week
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated 3 weeks ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆75Updated last year
• openforcefield / protein-ligand-benchmark-livecoms
  ☆22Updated 2 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 2 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 3 weeks ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆98Updated 2 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated this week
• Mishima-syk / psikit
  psi4+RDKit
  ☆101Updated 2 months ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated 8 months ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆39Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆61Updated last year
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆33Updated last year
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆38Updated this week
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆24Updated last month