OEConfRMSDOptions

class OEConfRMSDOptions : public OESystem::OEOptions

This class represents options for setting up OEConfRMSD calculations.

Constructors

OEConfRMSDOptions()
OEConfRMSDOptions(const OEConfRMSDOptions &)

Default and copy constructors.

operator=

OEConfRMSDOptions &operator=(const OEConfRMSDOptions &)

Assignment operator.

GetIgnoreHydrogens

bool GetIgnoreHydrogens() const

If true, hydrogen atoms are ignored when assessing automorphisms.

GetIgnoreTerminalHeavy

bool GetIgnoreTerminalHeavy() const

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

GetMaxMatches

unsigned int GetMaxMatches() const

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

SetIgnoreHydrogens

bool SetIgnoreHydrogens(bool ignore)

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

bool SetIgnoreTerminalHeavy(bool ignore)

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

bool SetMaxMatches(unsigned int maxmatches)

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.