NMRPy / nmrpy

Related projects: ⓘ

• sametz / nmrsim
  A Python library for NMR simulation
  ☆21Updated 8 months ago
• erik-menke / AnalyticalProjects
  A series of jupyter notebooks to help chemistry students learn python for analytical chemistry
  ☆45Updated 2 years ago
• egillette / Python4AnalyticalChemistry
  Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course
  ☆8Updated 2 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆57Updated last year
• supramolecular-toolkit / stk
  Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.
  ☆21Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 2 months ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆64Updated this week
• nlesc-nano / swan
  Statistical models to predict new materials
  ☆14Updated last year
• ML4chemArg / Intro-to-Machine-Learning-in-Chemistry
  ☆89Updated 2 years ago
• zotko / xyz2graph
  Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
  ☆74Updated last year
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆31Updated 2 years ago
• mordred-descriptor / mordred-web
  mordred web interface
  ☆13Updated last year
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆39Updated 2 years ago
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 5 years ago
• HaasCP / mocca
  Deprecated open-source Python project to analyze HPLC–DAD raw data.
  ☆38Updated 2 weeks ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆48Updated 2 months ago
• bennomeier / pyNMR
  A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format
  ☆30Updated 7 months ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆85Updated last week
• selimsami / qforce
  ☆57Updated this week
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆78Updated last week
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆14Updated this week
• cgkmw-durham / cg_param_m3
  Coarse-grained mapping and parametrisation for the Martini 3 forcefield
  ☆10Updated last month
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆54Updated 3 weeks ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆17Updated 5 years ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆133Updated 2 weeks ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆26Updated 2 years ago
• Isra3l / ligpargen
  ☆55Updated last month
• TUHH-TVT / openCOSMO-RS_py
  ☆51Updated last year
• 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…
  ☆17Updated 7 months ago