OEFlipperΒΆ

OESystem::OEIterBase<OEChem::OEMolBase> *OEFlipper(const OEChem::OEMolBase &mol,
                                                   unsigned int maxcenters=12,
                                                   bool forceFlip=false,
                                                   bool enumNitrogen=false,
                                                   bool warts=false)
OESystem::OEIterBase<OEChem::OEMolBase> *OEFlipper(const OEChem::OEMCMolBase &mol,
                                                   unsigned int maxcenters=12,
                                                   bool forceFlip=false,
                                                   bool enumNitrogen=false,
                                                   bool warts=false)

Enumerate the stereo-centers of mol and return them as a series of new molecules. The algorithm used by this function is described in the Stereochemistry Enumeration theory section.

Parameters :

mol
The molecule to enumerate. The input molecule will always be returned even if there are no stereocenters to enumerate.
maxcenters
The number of molecules generated by enumerating the stereocenters is \(2^N\), where N is the number of stereocenters. In some instances, this may be larger than is desired. This parameter indicates the maximum number of stereocenters which will be fully enumerated. If a molecule has more than maxcenters stereocenters, this function will randomly enumerate \(2^{maxcenters}\) instances from the full set of potential isomers.
forceFlip
This parameter forces the modification of all of the stereocenters in a molecule. If false (the default), will only enumerate stereocenters which do not already have a specified stereochemistry.
enumNitrogen
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.
warts
Add wart to title of each stereoisomer. A “wart” is a systematic naming scheme for the output titles.