/MassCalculator

Primary LanguagePythonMIT LicenseMIT

Mass Calculator

A tool to calculate the monoisotopic masses of compounds for mass spectrometry.

Calculates the mass over charge (m/z) for compounds in negative and positive ion mode, also with multiple charges and adducts.

The compounds can be further modified with eliminations or additions.

New compounds can easily be build from existing compounds by addition, multiplication and substraction in the integrated compound builder tool.