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
  ☆97Updated 3 years ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆40Updated 2 years ago
• egillette / Python4AnalyticalChemistry
  Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course
  ☆9Updated 2 years ago
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆16Updated 3 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆33Updated 2 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 8 months ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆98Updated last week
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆13Updated 2 years ago
• NMRPy / nmrpy
  A Python module for processing NMR spectra.
  ☆24Updated 2 weeks ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆63Updated 2 years 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 last month
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆31Updated 3 years ago
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆21Updated last year
• TUHH-TVT / openCOSMO-RS_py
  ☆66Updated 2 weeks ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆85Updated last week
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆52Updated 4 months ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 4 years ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆19Updated last month
• MolSSI-Education / python_scripting_cms
  Python Data and Scripting course for computational chemists
  ☆84Updated 8 months ago
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 6 years ago
• kolmank / interfaceff2gro
  A python script to prepare GROMACS input files using INTERFACE forcefield
  ☆23Updated 3 years ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆36Updated 2 months ago
• Isra3l / ligpargen
  ☆62Updated 3 months ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆142Updated 6 months ago
• selimsami / qforce
  ☆58Updated 4 months ago
• grimme-lab / CENSO
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
  ☆27Updated last week
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆46Updated this week
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆34Updated 8 months ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆72Updated this week
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆72Updated 3 weeks ago