pnnl / nmrfitLinks
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
Sorting:
- Physical validation of molecular simulations☆56Updated 2 months ago
- Quantum Chemistry Web Platform☆68Updated 3 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆76Updated last week
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- Enable cheminformatics and quantum chemistry☆74Updated last year
- python simulation interface for molecular modeling☆92Updated 3 years ago
- ARC - Automatic Rate Calculator☆46Updated this week
- Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions☆31Updated 3 weeks ago
- Command line interface for MDAnalysis☆20Updated 11 months ago
- ☆60Updated 2 months ago
- Quantum mechanic mass spectrometry calculation program☆46Updated 7 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- MD trajectory server☆34Updated last year
- Sire Molecular Simulations Framework☆57Updated this week
- In silico chemical library engine for high-accuracy chemical property prediction☆60Updated last month
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆58Updated last month
- Create macromolecular images☆32Updated 2 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆19Updated last month
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- ☆65Updated last year
- Catalog of Open Source Molecular Modeling Projects☆101Updated 4 months ago
- A Python utility for the processing and quantification of chromatography data☆48Updated 8 months ago
- Python API for NIST Chemistry WebBook☆39Updated last month
- IUPAC SMILES+ Specification☆37Updated last year
- A series of jupyter notebooks to help chemistry students learn python for analytical chemistry☆48Updated 3 years ago
- The IUPAC WorldFAIR Cookbook for FAIR chemical data☆25Updated last month
- ☆30Updated 10 months ago
- a python package for the interfacial analysis of molecular simulations☆87Updated last week
- Python Library for Automating Molecular Simulations☆80Updated last week