This namespace contains constants used as parameters to OEMolComplexRoleFactory, OEGetMolComplexFilterCategoryName, OEMolComplexFilterFactory, and OESplitMolComplexOptions::ResetFilters. These constants refer to functional roles that may be associated with a component by OESplitMolComplex or OEGetMolComplexComponents and are used to construct filters (see OEMolComplexFilter) that select a desired subset of components. The class OESplitMolComplexOptions manages several of these filters; others can be generated as required.
Match any component in chain ‘A’.
Match any component identified as a cofactor.
Match any component in a special category for items that are either a cofactor or a ligand if no ligand is otherwise found.
Match any counter-ion (either a first-row metal or an halogen).
Match any component identified as a covalent ligand.
Match any DNA or RNA molecule.
Match any component identified as a ligand.
Match any metal.
Match any ligand.
Component has been identified as miscellaneous. These are otherwise unclassified compounds that are not to be considered ligands (for example buffers and excipients).
Match any component in model number 1 (the default if model information is not explicitly specified).
Match any nucleotide.
Match any poly-peptide.
Match any component identified as being part of the protein complex (protein + cofactor).
Match any protein chain.
Match any component identified as a sugar.
Match any component identified as being part of binding site 1.
Match any component identified as being part of the solution (water + counter-ion).
Match any surface waters identified as being part of binding site 1.
Match any component containing a dummy atom (OEElemNo::Du).
Match any component that would have been identified as a ligand but has a residue name that differs from that explicitly specified.
Match any water molecule.