bennomeier / pyNMRLinks
A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format
☆36Updated 2 months ago
Alternatives and similar repositories for pyNMR
Users that are interested in pyNMR are comparing it to the libraries listed below
Sorting:
- A Python module for processing NMR spectra.☆26Updated last week
- A module for working with NMR data in Python☆227Updated last month
- A Python library for NMR simulation☆24Updated last year
- ☆22Updated 5 years ago
- nmrML is an open mark-up language for NMR data. This is the official repository for development of the nmrML schema and NMR ontology.☆30Updated 2 months ago
- A fast solid-state NMR spectrum simulation and analysis library.☆39Updated this week
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 2 years ago
- Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions☆31Updated 3 years ago
- Python Library for Automating Molecular Simulations☆77Updated this week
- LOOS: a lightweight object-oriented structure analysis library☆125Updated last month
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆152Updated last month
- LiveCoMS GROMACS Tutorials Paper☆116Updated 5 years ago
- Describe and apply transformation on molecular structures and topologies☆113Updated 2 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆145Updated 9 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆87Updated last week
- A set of Python utilities for reading JCAMP-DX files.☆53Updated 4 months ago
- SPIKE a collaborative development for a FT-spectroscopy processing program.☆18Updated 9 months ago
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆42Updated 9 months ago
- python program for analyzing isothermal titration calorimetry data☆28Updated 6 years ago
- Collective variables library for molecular simulation and analysis programs☆223Updated last week
- Conversion tool for molecular simulations☆199Updated 11 months ago
- A series of jupyter notebooks to help chemistry students learn python for analytical chemistry☆47Updated 3 years ago
- Installable VMD as a python module☆139Updated 4 months ago
- Martini 3 small-molecule database☆61Updated 9 months ago
- Force fields produced by the Open Force Field Initiative☆151Updated last month
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated 9 months ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- Merge X-ray diffraction data with Wilson's priors, variational inference, and metadata☆17Updated 4 months ago
- A hierarchical, component based molecule builder☆192Updated this week