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Thank you Andrius.</div>
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<br>
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Best,</div>
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Mehmet.</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Andrius Merkys <andrius.merkys@gmail.com><br>
<b>Sent:</b> 23 May 2025 15:47<br>
<b>To:</b> Giritli, Mehmet (STFC,RAL,SC) <mehmet.giritli@stfc.ac.uk><br>
<b>Cc:</b> Aileen Day <A.E.Day@soton.ac.uk>; Poulter, Gemma (STFC,RAL,SC) <gemma.poulter@stfc.ac.uk>; cod-bugs@ibt.lt <cod-bugs@ibt.lt><br>
<b>Subject:</b> Re: [Cod-bugs] Optimade API returns empty results for SMILES query, while web interface works properly for the same SMILES value</font>
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<div class="PlainText">Dear Mehmet,<br>
<br>
On 2025-05-23 13:51, Mehmet Giritli - STFC UKRI wrote:<br>
> We'd like to report an issue we are facing with the COD's Optimade API.<br>
> <br>
> Using a SMILES string to search with COD website interface works fine:<br>
> <br>
> <a href="https://www.crystallography.net/cod/search.php">https://www.crystallography.net/cod/search.php</a>
<br>
> <<a href="https://www.crystallography.net/cod/search.php">https://www.crystallography.net/cod/search.php</a>><br>
> SMILES: c1ccccc1<br>
> <br>
> However, when the same SMILES value is used to query through Optimade <br>
> API, we get no results back (and no errors either). Here is how we are <br>
> searching with Optimade:<br>
> <br>
> <a href="https://www.crystallography.net/cod/optimade/structures?filter=_cod_smiles=%22c1ccccc1%22">
https://www.crystallography.net/cod/optimade/structures?filter=_cod_smiles=%22c1ccccc1%22</a> <<a href="https://www.crystallography.net/cod/optimade/structures?filter=_cod_smiles=%22c1ccccc1%22">https://www.crystallography.net/cod/optimade/structures?filter=_cod_smiles=%22c1ccccc1%22</a>><br>
> <br>
> Please let me know if you need any further information.<br>
<br>
You are right to observe that search by SMILES does not work in the <br>
current COD OPTIMADE interface. It is not implemented yet, and as such <br>
it should return an error. We will either implement the search or emit a <br>
proper error message in the next COD website update.<br>
<br>
Please mind that, when implemented, search by SMILES in COD OPTIMADE <br>
interface will not perform substructure search as is done in regular <br>
search interface. Most likely this will be string comparison instead, <br>
due to the complexity of substructure search.<br>
<br>
Best wishes,<br>
Andrius<br>
<br>
-- <br>
Andrius Merkys<br>
Vilnius University Institute of Biotechnology, Saulìtekio al. 7<br>
LT-10257 Vilnius, Lithuania<br>
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