mhagar/find-mfs
A Python package for finding molecular formulae candidates which fit some given mass (+/- an error window). Uses Böcker & Lipták's highly efficient algorithm, as implemented in SIRIUS. This package also implements methods for filtering MF candidates by chemical rules, and simulated isotope envelopes.
GitHub repository with 5 stars and 1 forks.
Language: Python
Topics: cheminformatics, chemistry, lcms, mass-spectrometry, metabolomics