Alternatives and similar repositories for ExampleNotebooks

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

• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆38Updated 2 weeks ago
• OpenBioSim / sire
  Sire Molecular Simulations Framework
  ☆59Updated last week
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆40Updated last year
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last month
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last month
• Shualdon / QupKake
  ☆32Updated last year
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆40Updated last week
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆50Updated 2 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated last month
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆40Updated 3 weeks ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• PodewitzLab / PyConSolv
  ☆24Updated last month
• 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
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆55Updated 6 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated last month
• openmm / openmm_workshops
  ☆37Updated 10 months ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 3 months ago
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆44Updated 3 months ago
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆29Updated last month
• otayfuroglu / deepQM
  ☆28Updated 2 months ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆27Updated 7 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆59Updated this week
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆32Updated 4 years ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆44Updated last year