bool OETriposAtomTypeNames(OEMolBase &mol)
This function sets the string atom type property of every atom in a
molecule to its Tripos Sybyl atom type. The symbolic atom types are
as determined by OETriposAtomType
and the converted from integer
index to type name using OETriposTypeName
. The string atom type
property is set using the OEAtomBase::SetType
method. This function
returns false if any atom was assigned "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.