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.