pnnl / nmrfit
Quantitative NMR analysis through least-squares fit of spectroscopy data
☆11Updated 5 years ago
Alternatives and similar repositories for nmrfit:
Users that are interested in nmrfit are comparing it to the libraries listed below
- Physical validation of molecular simulations☆56Updated last month
- Quantum Chemistry Web Platform☆68Updated 5 months ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆72Updated last week
- Command line interface for MDAnalysis☆20Updated 7 months ago
- ☆57Updated 3 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆61Updated 2 years ago
- Computational Chemistry Input Generator☆43Updated 3 months ago
- A series of jupyter notebooks to help chemistry students learn python for analytical chemistry☆46Updated 3 years ago
- Flexible storage of chemical topology for molecular simulation☆54Updated last week
- LiveCoMS GROMACS Tutorials Paper☆110Updated 5 years ago
- ☆64Updated last year
- ARC - Automatic Rate Calculator☆44Updated this week
- A Python library for NMR simulation☆23Updated last year
- Solvation Structure and Thermodynamic Mapping☆39Updated 10 months ago
- An open source Python framework for transition interface and path sampling calculations.☆109Updated last month
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆77Updated 5 months ago
- Tinker: Software Tools for Molecular Design☆135Updated this week
- HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble…☆19Updated last year
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆23Updated 2 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆41Updated 6 years ago
- a python package for the interfacial analysis of molecular simulations☆83Updated this week
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆97Updated 4 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- LOOS: a lightweight object-oriented structure analysis library☆123Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- MD trajectory server☆34Updated last year
- Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course☆9Updated 2 years ago
- Python API for NIST Chemistry WebBook☆36Updated 4 months ago
- ☆62Updated 3 weeks ago