Xasari can generate 100s of thousands, potentially millions, of xenobiotics. While such large search spaces are a bit silly, JMS currently uses > 24Gb of RAM with the default _expo_compounds and default reactions in xasari. This seems excessive. Maybe a combination of lazy evaluation and reusing data structures may reduce memory usage. For example, the m+13C1 isotopologue of a compound could reuse the data stored for its m isotopologue.
Xasari can generate 100s of thousands, potentially millions, of xenobiotics. While such large search spaces are a bit silly, JMS currently uses > 24Gb of RAM with the default _expo_compounds and default reactions in xasari. This seems excessive. Maybe a combination of lazy evaluation and reusing data structures may reduce memory usage. For example, the m+13C1 isotopologue of a compound could reuse the data stored for its m isotopologue.