SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
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Updated
Jul 15, 2024 - Python
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
energetic sorting of conformer rotamer ensembles
Quantitative NMR analysis through least-squares fit of spectroscopy data
DNPLab - Bringing the power of Python to DNP-NMR Spectroscopy
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
A Python 3 package for analysing and plotting NMR spectra.
Collection of data processing functions for 1D and 2D NMR data.
The implementation, training and evaluation of a Structure Seer machine learning model designed for reconstruction of adjacency of a molecular graph from the labelling of its nodes.
A very simple Python script to generate a normal X/Y csv file from a Bruker TopSpin® .txt file
A python interface for SIMPSON
Extract signals from J-resolved NMR spectra (Cox et al., 2020)
Search for new PDB structures corresponding to a search term and deposited after a certain date.
Mint your own NMR spectra from scratch! (version 0.3.1 beta)
Web apps using streamlit mostly for NMR related calculations.
A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.
Output csv file of experimental parameters and durations from a given directory containing Bruker NMR files
Study of molecular motion of Glycerol using NMR modeling and simulations
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