On 2015-11-18 05:05, Alexandre Fassio wrote: > For example, a cellobiose can be represented as two glucoses (GLCs). Thus, > it is difficult to know without a previous knowledge, which ligand is > represented by these two GLCs. > > In another case, I had a PDB with 8 ligands covalently bonded and I don't > know which ligand in the CIF dictionary represents these 8 ligands.
Well, if you download an mmCIF for the ligand, _chem_comp.pdbx_subcomponent_list field should contain the 3-letter codes. I don't know if they've gone through their entire ligand library and filled in that field in every "compound component", though. E.g. in some cases, like ALA_NH2, they list NH2 as a separate chem. comp. instead. Dimitri ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
