OEMolComplexDataΒΆ

This namespace contains the following SD tags attached to components returned by OEGetMolComplexComponents specifying various properties. Any other roles a component is associated with are also be assigned SD tags (with a value of true). These SD tags can be removed with the function OEClearMolComplexSDData.

CovalentSDTag

Identifies a covalent ligand or cofactor.

CovalentLigandSDTag

Alias for CovalentSDTag for backward compatability.

PartOrderSDTag

The sequence number of the molecular component in the order it was identified in the source molecule.

SDTagPrefix

Prefix for all SD tags used when splitting molecular complexes.

SiteNumberSDTag

The component is associated with at least one binding site. The value is the sequence number of the binding site(s).

SurfaceWatersNumberSDTag

The component is a surface water. The value is the sequence number of the associated binding site(s).