OEMol2Query

bool OEMol2Query(OEShape::OEShapeQuery& query,
                 const OEChem::OEMolBase& mol,
                 const OEShape::OEColorForceField& cff)

Creates a OEShapeQuery from the input OEMolBase. The molecule must have valid 3D coordinates assigned. The specified OEColorForceField is used to generate color atoms during the query generation process.

Returns true on successful query generation.