matchms

Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.

Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity

Library for efficient fast search of unknown MS/MS spectra against a large reference dataset.

Construction of graphs from similarity or distance metrics.

Library for computing molecular fingerprint based similarities as well as dimensionality-reduction-based chemical space visualizations.

Memory efficient stack of multiple 2D sparse arrays.

Generation and processing of a graph from pairwise similarity measures.

User documentation and tutorial material for matchms

additional network analysis functions for matchms