OETriposAtomTypesΒΆ

bool OETriposAtomTypes(OEMolBase &mol)

This function sets the integer atom type property of every atom in a molecule to its Tripos Sybyl atom type. The integer atom types are taken from the OETriposType namespace, as determined by the OETriposAtomType function, and each atom is assigned a value using the OEAtomBase::SetIntType method. The OETriposAtomTypes function returns false if any atom was assigned OETriposType::Du, and returns the value true otherwise.

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.