Dear mailinglist-members,
is converting SMARTS to SMILES a "lossless" operation, or does one loose
information on doing so?
Background:
I've got three different SMARTS strings representing the same structure
- at least when depicting it. Also all three strings result in the exact
same SMILES (see code and output below).
Now, don't take this wrong, I do know the differences between SMARTS and
SMILES, and I do know what the symbols in SMARTS mean. I just wonder,
when I use either the threes SMARTS or the single SMILES as a pattern
for a substruct match, if there is a chance that I get different
results, or let's say if I would miss substructure occurences by using
the single SMILES? I could not make up a case where this happened.
>>> m =
Chem.MolFromSmarts('[#6]-1=[#6]-[#6](-[#6]-[#6](-[#6]-1)-[#6])=[#8]')
>>> Chem.MolToSmiles(m)
'CC1CC=CC(=O)C1'
>>> m = Chem.MolFromSmarts('[#6]-1-[#6]=[#6]-[#6](-[#6]-[#6]-1-[#6])=[#8]')
>>> Chem.MolToSmiles(m)
'CC1CC=CC(=O)C1'
>>> m = Chem.MolFromSmarts('[#6]-1-[#6](-[#6]=[#6]-[#6]-[#6]-1-[#6])=[#8]')
>>> Chem.MolToSmiles(m)
'CC1CC=CC(=O)C1'
Thank's a lot in advance!
Thilo
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