From cjschlicksup at lbl.gov Tue Sep 21 09:08:15 2021 From: cjschlicksup at lbl.gov (Christopher Schlicksup) Date: Mon, 20 Sep 2021 23:08:15 -0700 Subject: [Cod-bugs] Question about COD molecules Message-ID: 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 order? Thanks! -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... URL: