OETriposAtomTypeNamesΒΆ

bool OETriposAtomTypeNames(OEMolBase &mol)

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.