OEPlaceHydrogensWaterProcessing

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 water orientations with respect to nearby donors and acceptors (in all combinations: A, D, A/A, D/D, A/D).

FullSearch

Same as Focused but with two additional equilibration passes over the waters.

Ignore

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

See also

• Adding Hydrogens and Optimizing Hydrogen Bonds section

• OEPlaceHydrogensOptions::SetWaterProcessing method

• OEPlaceHydrogens function