matchms
Python library for fuzzy comparison of mass spectrum data and other Python objects
Natural Products Linker
NPLinker aims to address the significant bottleneck that exists in the realization of the potential of genome-led metabolite discovery, namely the slow manual matching of predicted biosynthetic gene clusters (BGCs) with metabolites produced during bacterial culture; linking phenotype to genotype.
NPLinker implements a new data-centric approach to alleviate this linking problem by searching for patterns of strain presence and absence between groups of similar spectra (molecular families; MF) and groups of similar BGCs (gene cluster families; GCF). Searches can be performed using a number of available analysis methods employed in isolation or together.
Python library for fuzzy comparison of mass spectrum data and other Python objects
If you do metabolomics experiments with mass spectra and have sequenced the genomes of the samples, then the platform can help you link them.