Retrieving predicted spectra for the compounds

[rajwanir]

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.

• 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?

• 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.