11 projects
matchms
Python library for large-scale comparisons and processing of tandem mass spectral data
graphconstructor
Python library for graph construction from similarity or distance metrics
chemap
Library for computing molecular fingerprint based similarities as well as dimensionality reduction based chemical space visualizations.
ms2deepscore
Deep learning similarity measure for comparing MS/MS spectra.
spec2vec
Word2Vec based similarity measure of mass spectrometry data.
sparsestack
Python library to handle stacks of sparse COO arrays efficiently.
ms2query
Tool to query MS/MS spectra against mass spectral library
pickydict
More picky version of Python dictionary.
matchmsextras
Additional functionalities to be used with matchms
matchms-extras
Additional functionalities to be used with matchms
mtdynamics
MT dynamics simulation
