OEProtonateDesignUnitOptions

Attention

This API is currently available in C++ and Python.

class OEProtonateDesignUnitOptions : public OESystem::OEOptions

This class stores the optional parameter sets used in design unit protonation for use in the OEProtonateDesignUnit function.

Constructors

OEProtonateDesignUnitOptions() -> OEProtonateDesignUnitOptions
OEProtonateDesignUnitOptions(placeHOpts: OEPlaceHydrogensOptions) -> OEProtonateDesignUnitOptions
OEProtonateDesignUnitOptions(rhs: OEProtonateDesignUnitOptions) -> OEProtonateDesignUnitOptions

Default and copy constructors.

GetGenerateTautomers

GetGenerateTautomers() -> bool

Returns the boolean whether or not to generate tautomers for the ligand and cofactors.

GetHetGroupNbrDist

GetHetGroupNbrDist() -> float

Returns the distance cutoff for two groups to be considered within the same cluster.

GetOptimizeExpProtons

GetOptimizeExpProtons() -> bool

Returns the boolean whether or not to optimize the position of experimental protons.

GetPlaceHydrogensOptions

GetPlaceHydrogensOptions() -> OEPlaceHydrogensOptions

Returns a reference to the stored place hydrogen options (OEPlaceHydrogensOptions) class.

SetGenerateTautomers

SetGenerateTautomers(value: bool) -> bool

Sets the boolean of whether or not to generate tautomers.

SetHetGroupNbrDist

SetHetGroupNbrDist(value: float) -> bool

Sets the distance cutoff for two groups to be considered within the same cluster.

SetOptimizeExpProtons

SetOptimizeExpProtons(value: bool) -> bool

Sets the boolean whether or not to optimize the position of experimental protons.

SetPlaceHydrogensOptions

SetPlaceHydrogensOptions(opts: OEPlaceHydrogensOptions) -> None

Sets the place hydrogens options class (OEPlaceHydrogensOptions).

See also