OE3DToBondStereoΒΆ

bool OE3DToBondStereo(OEMolBase &mol, unsigned char *bmask=0)

Set the stereochemistry at the chiral bonds of a molecule, as specified by the molecule’s 3D (or possibly 2D) coordinates. The affected bonds are those with a ‘chiral’ bond property of true, as discovered by a call to OEPerceiveChiral, or set manually by the user calling OEBondBase.SetChiral method. If no chirality has been perceived or set on the molecule, OEPerceiveChiral will be called inside this function.

After stereochemistry is set SetPerceived is called with the OEPerceived_BondStereo flag set to true. Subsequent calls to OE3DToBondStereo will return true immediately as the value of HasPerceived is checked on entry. Stereochemistry can be forced to be reperceived by setting the OEPerceived_BondStereo flag to false.