OEFlipperOptions¶

class OEFlipperOptions : public OESystem::OEOptions

Constructors¶

OEFlipperOptions()
OEFlipperOptions(const OEFlipperOptions &)

Default and copy constructors.

operator=¶

OEFlipperOptions &operator=(const OEFlipperOptions &)

Assignment operator.

GetAtomPredicate¶

const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>* GetAtomPredicate() const

See SetAtomPredicate method.

GetBondPredicate¶

const OESystem::OEUnaryPredicate<OEChem::OEBondBase>* GetBondPredicate() const

See SetBondPredicate method.

GetEnhancedStereo¶

bool GetEnhancedStereo() const

See SetEnhancedStereo method.

GetEnumBridgehead¶

bool GetEnumBridgehead() const

See SetEnumBridgehead method.

GetEnumEZ¶

bool GetEnumEZ() const

See SetEnumEZ method.

GetEnumNitrogen¶

bool GetEnumNitrogen() const

See SetEnumNitrogen method.

GetEnumRS¶

bool GetEnumRS() const

See SetEnumRS method.

GetEnumSpecifiedStereo¶

bool GetEnumSpecifiedStereo() const

See SetEnumSpecifiedStereo method.

GetMaxCenters¶

unsigned GetMaxCenters() const

See SetMaxCenters method.

GetWarts¶

bool GetWarts() const

See SetWarts method.

SetAtomPredicate¶

bool SetAtomPredicate(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>&)

Input predicate to define which portion of the atom stereocenters should be enumerated.

SetBondPredicate¶

bool SetBondPredicate(const OESystem::OEUnaryPredicate<OEChem::OEBondBase>&)

Input predicate to define which portion of the bond stereocenters should be enumerated.

SetEnhancedStereo¶

bool SetEnhancedStereo(const bool)

Sets whether to consider explicit MDL enhanced stereogroups during flipping or not. Enhanced stereogroups generally contain a collection of stereocenters which should be considered as a collective unit, where a ‘flip’ implies that all centers in the group should be flipped, thus retaining the relative stereo parity between the grouped stereocenters. With this flag enabled, far fewer enantiomers will be generated than for individual stereocenter flipping activities, and relative stereo configurations will be retained. When enabled, explicitly marked absolute stereocenters are excluded from the flipping activities. Default: False.

SetEnumBridgehead¶

bool SetEnumBridgehead(const bool)

Sets whether to enumerate bridgehead stereocenters or not. Default: False.

SetEnumEZ¶

bool SetEnumEZ(const bool)

Sets whether to enumerate only E/Z stereocenters or not. Default: False.

SetEnumNitrogen¶

bool SetEnumNitrogen(const bool)

Controls the behavior with respect to enumeration of nonterminal nitrogens. Any nitrogen with pyramidal geometry in the initial model of the input molecule, and having no more than two ring bonds is considered to be ‘invertible’. Will enumerate all possible puckers if set to true. Default: False.

SetEnumRS¶

bool SetEnumRS(const bool)

Sets whether to enumerate only R/S stereocenters or not. Default: False.

SetEnumSpecifiedStereo¶

bool SetEnumSpecifiedStereo(const bool)

Sets whether to force the modification of all of the stereocenters in a molecule or not. If false, will only enumerate stereocenters which do not already have a specified stereochemistry. Default: False.

SetMaxCenters¶

bool SetMaxCenters(const unsigned)

Sets the maximum number of stereocenters or groups of stereocenters which will be fully enumerated. Default: 12.

SetWarts¶

bool SetWarts(const bool)

Sets whether to generate unique titles for molecules. Default: False.