15.2.1 OETriposAtomTypes

This function sets the integer atom type field of each atom in a molecule to its Tripos atom type. This function typically requires OEAssignAromaticFlags has been called to perceive aromaticity using the Tripos aromaticity model, i.e. OEAssignAromaticFlags(mol,OEAroModelTripos). This is required as Tripos considers compounds such as pyrole, to be aliphatic and so the carbon atoms of pyrole should be correctly typed as "C.2" not "C.ar". Using the Tripos aromaticity model, however, is not a strong requirement and other aromaticity models can be used (for example if C.ar is desired in pyrole).

The integer atom type properties are set to the values defined in the OETriposType namespace. So for example, planar nitrogen with Tripos atom type N.pl3 will be assigned the value OETriposType_Npl3. Atoms are cannot be assigned a Tripos atom type, are assigned value zero, a.k.a. OETriposType_Du. This function returns true if all the atoms could be assigned at type.

Tripos integer atom types are required by the Gasteiger partial charge calculation functions.