jjhelmus / nmrglue
A module for working with NMR data in Python
☆211Updated 3 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for nmrglue
- A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format☆31Updated 9 months 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 last month
- A Python module for processing NMR spectra.☆20Updated last month
- ☆22Updated 4 years ago
- A Python library for NMR simulation☆21Updated 10 months ago
- LOOS: a lightweight object-oriented structure analysis library☆122Updated 2 weeks ago
- Python interface of cpptraj☆172Updated 2 months ago
- Collective variables library for molecular simulation and analysis programs☆211Updated this week
- A set of Python utilities for reading JCAMP-DX files.☆55Updated 8 months ago
- React component to display and process nuclear magnetic resonance (NMR) spectra.☆55Updated this week
- SPIKE a collaborative development for a FT-spectroscopy processing program.☆17Updated 2 months ago
- Conversion tool for molecular simulations☆190Updated 5 months ago
- Installable VMD as a python module☆133Updated 7 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆128Updated last month
- A software suite for automatic treatment, analysis and plotting of large and multivariable datasets of bioNMR peaklists.☆10Updated 4 years ago
- LiveCoMS GROMACS Tutorials Paper☆109Updated 5 years ago
- Python workflow for DP5 and DP4 analysis of organic molecules☆175Updated 11 months ago
- Catalog of Open Source Molecular Modeling Projects☆94Updated 2 years ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆171Updated last month
- Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course☆9Updated 2 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- Electronic Lab Notebook☆127Updated this week
- APBS - software for biomolecular electrostatics and solvation☆127Updated 4 years ago
- C-library for calculating Solvent Accessible Surface Areas☆115Updated 5 months ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆109Updated 5 years ago
- A hierarchical, component based molecule builder☆173Updated 3 weeks ago
- Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions☆26Updated 2 years ago
- Visual Interactive Analysis of Molecular Dynamics☆275Updated this week
- ChemEx is an analysis program for chemical exchange detected by NMR.☆29Updated this week
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)☆119Updated 8 months ago