OEFlipperOptions

class OEFlipperOptions

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.

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.