OEFlipperOptions

class OEFlipperOptions : public OESystem::OEOptions

See also

Code Examples

The OEFlipperOptions class defines the following public methods:

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.

See also

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 non-planar 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.