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.

GetEnumAtoms

bool GetEnumAtoms() const

See SetEnumAtoms method.

GetEnumAtomSpecifiedStereo

bool GetEnumAtomSpecifiedStereo() const

See SetEnumAtomSpecifiedStereo method.

GetEnumBonds

bool GetEnumBonds() const

See SetEnumBonds method.

GetEnumBondSpecifiedStereo

bool GetEnumBondSpecifiedStereo() const

See SetEnumBondSpecifiedStereo 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.

GetEnumRelativeAtomStereo

bool GetEnumRelativeAtomStereo() const

See SetEnumRelativeAtomStereo 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>&)

Provides an input atom predicate to define the selection of the atom stereocenters which should be enumerated.

SetBondPredicate

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

Provides an input bond predicate to define the selection of the bond stereocenters which 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. Care should be taken to ensure that any custom atom predicate returns all atoms involved in enhanced stereogroups. Default: False.

Note

The membership and type of existing enhanced stereogroups are not modified as a result of the flipping operation. That is, explicit stereogroups of and and or are not promoted to abs groups as a result of stereocenter parity flips. This retains the source of original stereogroup(s) in the generated isomer(s) for post-flipping validations and processing. This behavior is true regardless of the setting of GetEnhancedStereo. Stereocenters can be explicitly promoted to abs centers by deletion of all stereogroups, or deleting all stereogroups and adding marked stereocenters to a single new abs stereogroup.

See also

SetEnumAtoms

bool SetEnumAtoms(const bool)

Sets whether to include R/S stereocenters in the enumeration or not. If false, disregards atom enumerations. Default: True.

SetEnumAtomSpecifiedStereo

bool SetEnumAtomSpecifiedStereo(const bool)

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

SetEnumBonds

bool SetEnumBonds(const bool)

Sets whether to include E/Z bonds in the enumeration or not. If false, disregards bond enumerations. Default: True.

SetEnumBondSpecifiedStereo

bool SetEnumBondSpecifiedStereo(const bool)

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

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 R/S stereocenters or not. Default: True.

SetEnumRelativeAtomStereo

bool SetEnumRelativeAtomStereo(const bool)

Sets whether to include enumeration of internally perceived relative atom sterecenters (e.g., 1,4-disubstituted cyclohexanes) in a molecule or not. If true, consider relative stereocenters during stereoenumeration. Default: False.

SetEnumSpecifiedStereo

bool SetEnumSpecifiedStereo(const bool)

Sets whether to force the modification of all of the atom and bond 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.