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Retrieving predicted spectra for the compounds
Hi @alexeigurevich
Is it possible to get predicted fragmentation spectra for the compound that was used to do spectrum matching? I am thinking of two possible ways but still couldn't find the predicted fragments.
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The database preprocessing pipeline generates couple of .cereal binary files. Does it contain the predicted fragments? If so, is there a utility to access it?
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I see that bin/print_spectrum.py has some options. I could print the rule-based fragmentation pattern using the following command line. But I don't think that's the one used.
bin/print_structure --configs_dir work/configs/ --structure abc.mol --print_rule_fragmented_graph
Any information would be highly appreciated.
Thanks in advance, Rahim.