Alternatives and similar repositories for conformer-benchmark:

Users that are interested in conformer-benchmark are comparing it to the libraries listed below

• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 8 months ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆12Updated last year
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 4 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• chemalot / openmm-ani
  ☆13Updated 6 years ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆22Updated 8 months ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆33Updated last year
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆16Updated 2 months ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• openforcefield / openff-benchmark
  Comparison benchmarks between public force fields and Open Force Field Initiative force fields
  ☆10Updated 2 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆31Updated 2 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 9 months ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 3 years ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆35Updated this week
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated 2 weeks ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆27Updated 3 months ago
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆28Updated 7 months ago
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆19Updated last month
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• MobleyLab / benchmarkff
  Compare optimized geometries and energies from various force fields with respect to a QM reference.
  ☆13Updated 3 years ago
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆16Updated last week
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆32Updated 5 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago