OEMolComplexFilterCategory

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.

Anything

Match anything.

ChainA

Match any component in chain ‘A’.

Filters for other chains may be build by combining OEMolComplexChainRoleFactory with OERoleMolComplexFilterFactory.

Cofactor

Match any component identified as a cofactor.

CofactorAndLigand

Match any component in a special category for items that are either a cofactor or a ligand if no ligand is otherwise found.

CounterIon

Match any counter-ion (either a first-row metal or an halogen).

Covalent

Match any component identified as a covalent ligand.

DNA_RNA

Match any DNA or RNA molecule.

Ligand

Match any ligand.

Lipid

Match any lipids.

Metal

Match any metal.

Misc

Component has been identified as miscellaneous. These are otherwise unclassified compounds that are not to be considered ligands (for example buffers and excipients).

Model1

Match any component in model number 1 (the default if model information is not explicitly specified).

Filters for other chains may be build by combining OEMolComplexModelRoleFactory with OERoleMolComplexFilterFactory.

Nothing

Match nothing.

Nucleotide

Match any nucleotide.

Peptide

Match any poly-peptide.

ProtComplex

Match any component identified as being part of the protein complex (protein + cofactor).

Protein

Match any protein chain.

Saccharide

Match any component identified as a sugar.

Site1

Match any component identified as being part of binding site 1.

Filters for other chains may be build by combining OEMolComplexSiteRoleFactory with OERoleMolComplexFilterFactory.

Solution

Match any component identified as being part of the solution (water + counter-ion).

SurfaceWaters1

Match any surface waters identified as being part of binding site 1.

Filters for other chains may be build by combining OEMolComplexSurfaceWatersRoleFactory with OERoleMolComplexFilterFactory.

Underdefined

Match any component containing a dummy atom (OEElemNo.Du).

Unknown

Match any component that would have been identified as a ligand but has a residue name that differs from that explicitly specified.

Water

Match any water molecule.