SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
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
Lightweight implementation of rsync specifically designed to regularly copy Bruker NMR datasets from instrument computers to a server.
Home to the GEneral Microspeciation Solver
A dalliance with C++17 TMP for NMR processing
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.
A pipeline to infer metabolite concentrations from 1D NMR data using BATMAN (Bayesian AuTomated Metabolite Analyser for NMR)
Google Summer of Code (GSoC) 2021 project weekly updates.
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.
NMR data processing software
Analysis of 1D and 2D NMR titration experiments.
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.
Bash script for monitoring ICON-NMR sessions on multiple NMR instruments and sending emails to the NMR manager and/or users when things go wrong.
Comparison of protein structure prediction methods: Rosetta Ab Initio, which uses fragment assembly, Monte Carlo optimization and energy minimization, and a Linear Algebra Algorithm based on Cayley-Menger matrices.
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