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 type of each atom is determined by OETriposAtomType and then is converted from integer index to type name using OETriposTypeName. The string ‘atom type property’ is set using the OEAtomBase::SetType method. The ‘atom type name’ property may be retrieved using the OEAtomBase::GetType method. This function returns false if any atom was assigned with "Du", and returns 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.