OEFlipper

OESystem::OEIterBase<OEChem::OEMolBase> *OEFlipper(const OEChem::OEMolBase &mol,
                                                   const OEFlipperOptions &options)
OESystem::OEIterBase<OEChem::OEMolBase> *OEFlipper(const OEChem::OEMCMolBase &mol,
                                                   const OEFlipperOptions &options)

Enumerate the stereo-centers of mol and return them as a series of new molecules.

Parameters :

mol

The molecule to enumerate. The input molecule will always be returned even if there are no stereocenters to enumerate.

options

The options for enumerating stereo-centers of molecule.

Deprecated

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.

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 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.

warts

Add wart to title of each stereoisomer. A “wart” is a systematic naming scheme for the output titles.

Caution

This function will remove the molecule coordinates.

Code Examples