6.1 OEAroModel Constants

extern "C" OEAroModel OEAroModelDaylight
extern "C" OEAroModel OEAroModelOpenEye
extern "C" OEAroModel OEAroModelTripos
extern "C" OEAroModel OEAroModelMMFF
extern "C" OEAroModel OEAroModelMDL

OEChem contains five pre-defined models of aromaticity, which represent the OpenEye, Daylight, Tripos, MDL and MMFF definitions. Each aromaticity model is actually an array indexed by aromatic atom type indicating whether that atom type is not aromatic (i.e. has the value OENotAromatic), or specifies the number of pi-electrons it donates to an aromatic ring system, zero, one or two. The indices into this array are specified by OEAroType namespace. These constants are typically provided as the model parameter to OEChem's OEAssignAromaticFlags function.