Molecule identifier from NMR spectrum using de novo molecule generator

This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of infinite dilution activity coefficients"

Python | IDAC prediction by DeepFM model.

🐍 Open-Source Software for the semi-automated analysis of glycopeptide mass spectrometry data

Bayesian Statistics-Econometrics

A series of lessons on time series analysis with Python

Tutorials of econometrics featuring Python programming. This is a crash course for reviewing the most important concepts and techniques of basic econometrics, the theories are presented lightly wit…

Introduction to statistics featuring Python. This series of lecture notes aim to walk you through all basic concepts of statistics, such as descriptive statistics, parameter estimations, hypothesis…

Lecture Notes for Linear Algebra Featuring Python. This series of lecture notes will walk you through all the must-know concepts that set the foundation of data science or advanced quantitative ski…

The Chemistry Development Kit

Deep learning-based pseudo mass spectrometry imaging

reproducible repo for PMDDA paper

Developed by William Edmands and supported by Josie Hayes

Purify the MS2 spectra in DDA mode

PeakBot - detection of chromatographic and mz profile-mode peaks in LC-HRMS data

Example scripts on how to use PeakBot

Molecular Orbital PACkage

Implementation of Artificial Neural Networks using NumPy

Plot program for QCxMS spectrum plotting

Quantum mechanic mass spectrometry calculation program

Playground for experiments on the official http://bioconductor.org/packages/devel/bioc/html/RMassBank.html

Official repository of open data MassBank records, with released versions also available from https://doi.org/10.5281/zenodo.3378723

python scripts useful to users of computational chemistry software

Vim-fork focused on extensibility and usability