OEMolToRecord

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

OEDataFlow::OERecord OEMolToRecord(const OEChem::OEMolBase &mol)

Returns an OERecord object from an OEMolBase object (mol). Other data in the OEMolBase will be set as OEField in the OERecord. This includes OEScalarGrid, OESkewGrid, OESurface, OEDesignUnit, other OEMol, OEFingerPrint, OEShapeQuery, OEBoL, and so on.