On 11/19/2015 05:07 PM, Alexandre Fassio wrote: ... Apparently, they don't have a > ligand defined on the Chemical Component Dictionary that would represent > these assembled ligands.
As I understand it, they'll make a separate "compound" ligand for things that they see often, like in drugs -- I can't provide an example off the top of my head I'm afraid. For most "one-off" cases they will have them as separate ligands. But there should still be information in the struct_conn table in mmCIF for the macro structure. There's also chem_comp_atom.leaving_atom_flag in the ligand mmCIF, but that one's an even worse mess. :( -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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