OEFlipperOptions¶

class OEFlipperOptions

Constructors¶

OEFlipperOptions()
OEFlipperOptions(const OEFlipperOptions &)

Default and copy constructors.

operator=¶

OEFlipperOptions &operator=(const OEFlipperOptions &)

Assignment operator.

GetMaxCenters¶

unsigned GetMaxCenters()

See SetMaxCenters method.

GetEnumSpecifiedStereo¶

bool GetEnumSpecifiedStereo() const

See SetEnumSpecifiedStereo method.

GetEnumNitrogen¶

bool GetEnumNitrogen() const

See SetEnumNitrogen method.

GetEnumEZ¶

bool GetEnumEZ() const

See SetEnumEZ method.

GetEnumRS¶

bool GetEnumRS() const

See SetEnumRS method.

GetEnumBridgehead¶

bool GetEnumBridgehead() const

See SetEnumBridgehead method.

GetAtomPredicate¶

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

See SetAtomPredicate method.

GetBondPredicate¶

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

See SetBondPredicate method.

GetWarts¶

bool GetWarts() const

See SetWarts method.

SetMaxCenters¶

bool SetMaxCenters(const unsigned)

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

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.

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.

SetEnumEZ¶

bool SetEnumEZ(const bool)

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

SetEnumRS¶

bool SetEnumRS(const bool)

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

SetEnumBridgehead¶

bool SetEnumBridgehead(const bool)

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

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.

SetWarts¶

bool SetWarts(const bool)

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