Alternatives and similar repositories for IterativeRotationsAssignments

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

• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 7 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆16Updated 7 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated 3 weeks ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 8 months ago
• jaapkroe / polypy
  polygon (ring network) discovery from XYZ files
  ☆10Updated 9 years ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• RMeli / irc
  Transfrormation between Cartesian coordinates and redundant internal coordinates
  ☆25Updated 3 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• aoterodelaroza / nciplot
  Non-covalent index plots in molecular systems.
  ☆20Updated 8 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• whitead / ternviz
  ☆11Updated last year
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆34Updated 3 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated 2 weeks ago
• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆24Updated 7 months ago
• Abdelazim-Abdelgawwad / easyPARM
  easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…
  ☆26Updated last week
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆42Updated 2 weeks ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 8 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆24Updated 2 months ago
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated last year
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆37Updated last year
• luigibonati / masterclass-plumed
  ☆12Updated last year
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆26Updated 5 years ago