OETriposAtomTypeΒΆ

unsigned int OETriposAtomType(const OEAtomBase *atm)

This function determines the Tripos Sybyl atom type for the given atom. The result is an unsigned integer index taken from the OETriposType namespace. The index zero corresponds to OETriposType::Du, i.e. a dummy or unrecognized atom. The atom, including any previously assigned integer atom type, is not modified by this function.

This function prefers that aromaticity has previously been assigned using the Tripos model of aromaticity, see the OEAssignAromaticFlags function. However, reasonable atom types are returned when using other models of aromaticity.