Hi Thilo,
Interesting question. rdkit-discuss members should know you also posted a
very similar question to
https://chemistry.stackexchange.com/questions/72880/is-converting-smarts-to-smiles-a-lossless-operation
.
If an interesting answer materializes here, it would be useful to post it
there, and vice-versa.
Curt
On Wed, Apr 19, 2017 at 3:03 AM, Thilo Bauer <thilo.ba...@fau.de> wrote:
> 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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