LipidXplorer Tools Sum Composition to m/z is not implemented
On the 'MS Tools' pane, when I enter the tooltip: C39 H78 N O8 P and click on Sum-composition-to-m/z, nothing happens in the UI. There is output on the console:
Traceback (most recent call last): File "C:\Users\nils.hoffmann\PycharmProjects\gitlab.isas.de\lipidxplorer\lx\gui\lpdxGUI.py", line 4165, in OnSumCompositionToMass outtext = "For %s:\nExact mass is %.6f; Double Bonds are: %.1f; charge is: %d" % (elemSeq, elemSeq.getWeight(), elemSeq.get_DB(), elemSeq.charge) File "C:\Users\nils.hoffmann\PycharmProjects\gitlab.isas.de\lipidxplorer\lx\mfql\chemsc.py", line 462, in getWeight self._weight += float(thing.get_weight()) File "C:\Users\nils.hoffmann\PycharmProjects\gitlab.isas.de\lipidxplorer\lx\mfql\chemsc.py", line 146, in get_weight raise Exception("To be implemented...") Exception: To be implemented... Traceback (most recent call last): File "C:\Users\nils.hoffmann\PycharmProjects\gitlab.isas.de\lipidxplorer\lx\gui\lpdxGUI.py", line 4165, in OnSumCompositionToMass outtext = "For %s:\nExact mass is %.6f; Double Bonds are: %.1f; charge is: %d" % (elemSeq, elemSeq.getWeight(), elemSeq.get_DB(), elemSeq.charge) File "C:\Users\nils.hoffmann\PycharmProjects\gitlab.isas.de\lipidxplorer\lx\mfql\chemsc.py", line 462, in getWeight self._weight += float(thing.get_weight()) File "C:\Users\nils.hoffmann\PycharmProjects\gitlab.isas.de\lipidxplorer\lx\mfql\chemsc.py", line 146, in get_weight raise Exception("To be implemented...") Exception: To be implemented...
The functionality is currently missing.
Update: The functionality does not work, if one of the constraints is missing. The UI should give the user a clue, that it will not be able to calculate the m/z, if the constraints are not entered or invalid. Currently, there is only feedback if everything works out.