I just stumbled across this and thought I’d flag it. VeloxChem is a Python-based open source quantum chemistry software developed for the calculation of molecular
Category: Spectroscopy
The key to building any AI/ML models is data quality, this pipeline [DOI] built on widely used open-source Python package matchms. It covers a number
The 2015.10 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes and I thought it might be
MOE 2012.10 was recently released and I’ve now found time to have a look at it. After installation a couple of things are immediately apparent, a
Just came across this project, MZmine is an open-source project delivering a graphical, interactive software for mass-spectrometry data processing. Available on GitHub https://github.com/mzmine