some dimers have reverse orders of SMILES

[njzjz]

import h5py

with h5py.File("SPICE-1.1.2.hdf5", 'r') as f:
    sub = f['[br-] [k+]']
    print(sub['smiles'][:])
    print(sub['atomic_numbers'][:])

The output is:

['[K+:2].[Br-:1]']
[35 19]

The expected SMILES should be [Br-:1].[K+:2], I have reviewed des370k/createDES370K.py and don't know why the SMILES are reversed.

[peastman]

The order of the atoms in the SMILES string has no meaning. It represents the same pair of atoms either way. The important thing is the indices. The :1 after Br- tells you it corresponds to the first element of atomic_numbers and other fields.

[njzjz]

Thanks