SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
SpinPlots is a Python package built on top of NMRglue, designed to simplify the process of plotting NMR data.
MultiNMRFit: A software to fit 1D and pseudo-2D NMR spectra
Home to the GEneral Microspeciation Solver
Petrophysic is a Python library developed to assist in the processing of Nuclear Magnetic Resonance (NMR) data, obtaining parameters such as porosity, T2 components, and permeability, as well as providing tools for data visualization. This project is part of a postgraduate work and aims to provide efficient tools for relaxation data analysis.
Collection of data processing functions for 1D and 2D NMR data.
Determining association constants from titration experiments
Analysis of 1D and 2D NMR titration experiments.
Prediction of CHI logD from ¹H/¹³C NMR spectra and molecular fingerprints using ML and deep learning.
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.
Supplementary code of Cox et al., 2019
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