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
  ☆93Updated 3 years ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆96Updated this week
• egillette / Python4AnalyticalChemistry
  Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course
  ☆9Updated 2 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 7 months ago
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆16Updated 3 years ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆141Updated 5 months ago
• 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 2 weeks ago
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆13Updated 2 years ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆40Updated 2 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆61Updated 2 years ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆71Updated 3 weeks ago
• Isra3l / ligpargen
  ☆61Updated 2 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆33Updated 2 years ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆83Updated this week
• kolmank / interfaceff2gro
  A python script to prepare GROMACS input files using INTERFACE forcefield
  ☆23Updated 2 years ago
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 5 years ago
• selimsami / qforce
  ☆57Updated 3 months ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆31Updated 3 years ago
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆20Updated last year
• TUHH-TVT / openCOSMO-RS_py
  ☆62Updated 2 weeks ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆50Updated 3 months ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆57Updated 5 months ago
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆60Updated this week
• Abravene / Python-Notebooks-for-Physical-Chemistry
  Interactive Python Notebooks for Physical Chemistry
  ☆28Updated last year
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated last year
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 4 years ago
• NMRPy / nmrpy
  A Python module for processing NMR spectra.
  ☆22Updated 3 weeks ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆66Updated this week
• MolSSI-Education / python_scripting_cms
  Python Data and Scripting course for computational chemists
  ☆84Updated 7 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆46Updated last week