Alternatives and similar repositories for nmrpy

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

• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆64Updated 2 years ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆216Updated 3 weeks ago
• ML4chemArg / Intro-to-Machine-Learning-in-Chemistry
  ☆111Updated 4 years ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆127Updated 3 months ago
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆182Updated last month
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated 2 months ago
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆134Updated last year
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆136Updated 6 years ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆37Updated 3 years ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆119Updated 2 months ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆132Updated 3 years ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆94Updated last week
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆72Updated 8 months ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆69Updated 3 months ago
• HaasCP / mocca
  Deprecated open-source Python project to analyze HPLC–DAD raw data.
  ☆42Updated last year
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆88Updated last week
• Isra3l / ligpargen
  ☆78Updated last year
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆65Updated 2 months ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆117Updated 7 years ago
• sametz / nmrsim
  A Python library for NMR simulation
  ☆26Updated 2 years ago
• OpenSourceMolecularModeling / OpenSourceMolecularModeling.github.io
  Catalog of Open Source Molecular Modeling Projects
  ☆111Updated 3 months ago
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆53Updated last month
• hjkgrp / molSimplify
  molSimplify code
  ☆209Updated this week
• fgrunewald / Martini_PolyPly
  Tool for generating MARTINI Polymer itps and structures
  ☆17Updated 5 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆86Updated last month
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆74Updated 2 weeks ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆105Updated 8 months ago
• jjhelmus / nmrglue
  A module for working with NMR data in Python
  ☆251Updated last week
• kassonlab / gmxapi
  (outdated) fork of https://gitlab.com/gromacs/gromacs
  ☆53Updated 2 years ago