SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
-
Updated
May 29, 2024 - Python
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
Home to the GEneral Microspeciation Solver
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.
Analysis of 1D and 2D NMR titration experiments.
Supplementary code of Cox et al., 2019
Add a description, image, and links to the nmr-data topic page so that developers can more easily learn about it.
To associate your repository with the nmr-data topic, visit your repo's landing page and select "manage topics."