Alternatives and similar repositories for AnalyticalProjects

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

• ML4chemArg / Intro-to-Machine-Learning-in-Chemistry
  ☆100Updated 3 years ago
• egillette / Python4AnalyticalChemistry
  Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course
  ☆9Updated 2 years ago
• pythoninchemistry / intro_python_chemists
  An open-source, online textbook introducing Python programming to chemistry students
  ☆26Updated 4 years ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆106Updated this week
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated last month
• selimsami / qforce
  ☆58Updated last month
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago
• ricalmang / chemxls
  Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. Th…
  ☆19Updated 4 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆15Updated 3 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆54Updated 3 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆54Updated 7 months ago
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆22Updated last year
• grimme-lab / CENSO
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
  ☆29Updated last week
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆68Updated 2 months ago
• MolSSI-Education / python_scripting_cms
  Python Data and Scripting course for computational chemists
  ☆86Updated 11 months ago
• NMRPy / nmrpy
  A Python module for processing NMR spectra.
  ☆26Updated last week
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆42Updated 2 years ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆145Updated 9 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆52Updated 10 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆76Updated 3 months ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆18Updated 7 months ago
• MDAnalysis / panedr
  Reads Gromacs EDR file to populate a pandas dataframe
  ☆33Updated 6 months ago
• Isra3l / ligpargen
  ☆66Updated 5 months ago
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 6 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆72Updated this week
• chrisjsewell / PyGauss
  An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
  ☆26Updated 2 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆47Updated last year