[Cod-bugs] Question about COD molecules

Christopher Schlicksup cjschlicksup at lbl.gov
Tue Sep 21 09:08:15 EEST 2021

Hi, I am a new user of the COD database. Thanks for such a great resource!
I was wondering what is the best way to determine the bond order of the
molecules in the database? I was not able to find any fields in the cif
files that specify bond order. I see that smiles strings are available for
a subset of the molecules, is that the best available source for bond


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