OEFlipperOptions

class OEFlipperOptions : public OESystem::OEOptions

Constructors

OEFlipperOptions() -> OEFlipperOptions
OEFlipperOptions(arg2: OEFlipperOptions) -> OEFlipperOptions

Default and copy constructors.

GetAtomPredicate

GetAtomPredicate() -> OEUnaryAtomPred

See the SetAtomPredicate method.

GetBondPredicate

GetBondPredicate() -> OEUnaryBondPred

See the SetBondPredicate method.

GetEnhancedStereo

GetEnhancedStereo() -> bool

See the SetEnhancedStereo method.

GetEnumAtoms

GetEnumAtoms() -> bool

See the SetEnumAtoms method.

GetEnumAtomSpecifiedStereo

GetEnumAtomSpecifiedStereo() -> bool

See the SetEnumAtomSpecifiedStereo method.

GetEnumBonds

GetEnumBonds() -> bool

See the SetEnumBonds method.

GetEnumBondSpecifiedStereo

GetEnumBondSpecifiedStereo() -> bool

See the SetEnumBondSpecifiedStereo method.

GetEnumBridgehead

GetEnumBridgehead() -> bool

See the SetEnumBridgehead method.

GetEnumEZ

GetEnumEZ() -> bool

See the SetEnumEZ method.

GetEnumNitrogen

GetEnumNitrogen() -> bool

See the SetEnumNitrogen method.

GetEnumRS

GetEnumRS() -> bool

See the SetEnumRS method.

GetEnumRelativeAtomStereo

GetEnumRelativeAtomStereo() -> bool

See the SetEnumRelativeAtomStereo method.

GetEnumSpecifiedStereo

GetEnumSpecifiedStereo() -> bool

See the SetEnumSpecifiedStereo method.

GetMaxCenters

GetMaxCenters() -> int

See the SetMaxCenters method.

GetWarts

GetWarts() -> bool

See the SetWarts method.

SetAtomPredicate

SetAtomPredicate(value: OEUnaryAtomPred) -> bool

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

SetBondPredicate

SetBondPredicate(value: OEUnaryBondPred) -> bool

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

SetEnhancedStereo

SetEnhancedStereo(value: bool) -> bool

Sets whether to consider explicit MDL enhanced stereogroups during flipping. 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, the 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 by deleting all stereogroups and adding marked stereocenters to a single new abs stereogroup.

SetEnumAtoms

SetEnumAtoms(value: bool) -> bool

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

SetEnumAtomSpecifiedStereo

SetEnumAtomSpecifiedStereo(value: bool) -> bool

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

SetEnumBonds

SetEnumBonds(value: bool) -> bool

Sets whether to include E/Z bonds in the enumeration. If false, disregards bond enumerations. Default: True

SetEnumBondSpecifiedStereo

SetEnumBondSpecifiedStereo(value: bool) -> bool

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

SetEnumBridgehead

SetEnumBridgehead(value: bool) -> bool

Sets whether to enumerate bridgehead stereocenters. Default: False

SetEnumEZ

SetEnumEZ(value: bool) -> bool

Sets whether to enumerate E/Z stereocenters. Default: True

SetEnumNitrogen

SetEnumNitrogen(value: bool) -> bool

Controls the behavior with respect to the 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. This will enumerate all possible puckers if set to true. Default: False

SetEnumRS

SetEnumRS(value: bool) -> bool

Sets whether to enumerate R/S stereocenters. Default: True

SetEnumRelativeAtomStereo

SetEnumRelativeAtomStereo(value: bool) -> bool

Sets whether to include enumeration of internally perceived relative atom stereocenters (e.g., 1,4-disubstituted cyclohexanes) in a molecule. If true, consider relative stereocenters during stereo enumeration. Default: False

SetEnumSpecifiedStereo

SetEnumSpecifiedStereo(value: bool) -> bool

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

SetMaxCenters

SetMaxCenters(value: int) -> bool

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

SetWarts

SetWarts(value: bool) -> bool

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