OEMDLStereoFromBondStereo¶

bool OEMDLStereoFromBondStereo(OEMolBase &mol, bool alterBondMarks=false)

Sets the OEChem stereochemistry of each atom from the wedge and hash bonds in the connection table. See example in Figure: Example of using default OEMDLStereoFromBondStereo

mol

The molecule of which stereochemistry is being set. The given molecule has to have 2D coordinates.

alterBondMarks

The boolean argument (default false) requests that an attempt be made to repair stereocenters that throw warnings due to ambiguous bond marking patterns. With this action enabled, warnings will continue to be issued to allow user inspection and verification of the modified bond marks. However, once the corrected structure(s) have been rewritten with any format that captures bond stereomark information, a re-read of the structure(s) should emit fewer stereocenter correction warnings. See example in Figure: Example of enabling alterBondMarks OEMDLStereoFromBondStereo

Example of using default OEMDLStereoFromBondStereo behavior: before (A) and after (B) calling the OEMDLStereoFromBondStereo function

Example of enabling alterBondMarks OEMDLStereoFromBondStereo behavior: before (A) and after (B) calling the OEMDLStereoFromBondStereo function