OEPlaceHydrogensWaterProcessingΒΆ

This namespace contains constants used by the SetWaterProcessing and GetWaterProcessing methods of OEPlaceHydrogensOptions to control how waters (and H2S molecules) are processed by OEPlaceHydrogens.

Default

Same as FullSearch.

Focused

Sample only water orientations that point one hydrogen towards a nearby donor or one of the lone pairs towards a nearby acceptor.

FullSearch

Sample the maximum number of water orientations for each water molecule.

Ignore

Do not sample more than one orientation for each water molecule.