OETriposAtomNamesΒΆ

void OETriposAtomNames(OEMolBase &mol)

Sets the atom name property of each atom, using the OEAtomBase.SetName method, to follow the convention typically followed in Sybyl .mol2 files. Each atom is named by its atomic symbol (or Du for element zero) followed by a sequential index per atomic number. For example, the first carbon in the molecule is named C1, the second C2, and so on. Similarly, the first oxygen is named O1 and so on.

The ordering of atoms is taken from the iterator returned by the OEMolBase.GetAtoms method (and may therefore be changed by using OEMolBase.OrderAtoms) and is unchanged by this function.

See also