OETriposAtomNames¶
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 is named C2, and so on. Similarly,
the first oxygen is named O1 and so on. The ‘atom name’ property may be
retrieved using the OEAtomBase.GetName method.
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.