OEConfRMSDOptions

class OEConfRMSDOptions : public OESystem::OEOptions

This class represents options for setting up OEConfRMSD calculations.

Constructors

OEConfRMSDOptions() -> OEConfRMSDOptions
OEConfRMSDOptions(arg2: OEConfRMSDOptions) -> OEConfRMSDOptions

Default and copy constructors.

GetIgnoreHydrogens

GetIgnoreHydrogens() -> bool

If true, hydrogen atoms are ignored when assessing automorphisms.

GetIgnoreTerminalHeavy

GetIgnoreTerminalHeavy() -> bool

If true, terminal heavy atoms are ignored when assessing automorphisms.

GetMaxMatches

GetMaxMatches() -> int

Returns the maximum number of automorphism solutions that the OESubSearch object will identify before terminating the search.

SetIgnoreHydrogens

SetIgnoreHydrogens(value: bool) -> bool

Sets whether to ignore or consider hydrogen atoms when assessing automorphisms in the molecule graph. The default is true. Hydrogen atom can not be considered while ignoring terminal heavy atoms.

SetIgnoreTerminalHeavy

SetIgnoreTerminalHeavy(value: bool) -> bool

Sets whether to ignore or consider terminal heavy atoms assessing automorphisms in the molecule graphs. The default is false. Terminal heavy atoms can not be ignored while considering hydrogens.

SetMaxMatches

SetMaxMatches(value: int) -> bool

Sets the maximum number of subgraphs to be determined by the OESubSearch.Match method. Once the maximum number of subgraphs have been found, the search for additional subgraphs is terminated. By default, the maximum number of matches is set to 16384. The method returns false if the maximum number of matches is zero.