SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

Model for predicting micro-millisecond motions from protein sequence and/or structure

The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.

nmrXiv is currently developed as the FAIR, consensus-driven NMR data repository and computational platform. The ultimate goal is to accelerate broader coordination and data sharing among researchers by enabling storage, management, sharing and analysis of NMR data.

SpinPlots is a Python package built on top of NMRglue, designed to simplify the process of plotting NMR data.

Python implementation of FLINT algorithm for NMR relaxation data.

An open source framework for n-dimensional hypercomplex calculations for NMR

MultiNMRFit: A software to fit 1D and pseudo-2D NMR spectra

Lightweight implementation of rsync specifically designed to regularly copy Bruker NMR datasets from instrument computers to a server.

Home to the GEneral Microspeciation Solver

Bash script for automatic renaming of Bruker NMR datasets with problematic names (ending-in-a-period, identical-to-another-except-for-case) once the data is finished acquiring.

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 GUI application designed to facilitate PCS analysis from NMR and molecular structure data

A package for the management of NMR data

Google Summer of Code (GSoC) 2021 project weekly updates.

NMR data processing software

Analysis of 1D and 2D NMR titration experiments.

All my results about chemical shift calculations including jupyter Notebooks for ab- initio structure optimisation and chemical shift calculation

A pipeline to infer metabolite concentrations from 1D NMR data using BATMAN (Bayesian AuTomated Metabolite Analyser for NMR)