[Cod-bugs] Question about search by SMILES

[Andrius Merkys]

Dear Jiuyang,

I have fixed the problem with the search by SMILES/SMARTS, it should
work as expected now. Thanks again for the bug report.

As for the RESTful API, SMILES/SMARTS query may be passed using 'smarts'
field, for example:

http://www.crystallography.net/cod/result.php?smarts=c1ccccc1

I have also updated the COD Wiki page to include this piece of information.

Best wishes,
Andrius

On 2019-06-12 21:26, J. Zhao wrote:
>
> Dear Andirus,
>
> Thanks for your reply.
>
> And one more thing, is there any way to query the database by using a
> SMILES as parameter in the RESTful API?
>
> I can only see parameters like COD id, 'Hill Notation' 
> etc. http://wiki.crystallography.net/RESTful_API/#index1h1
>
> Thanks again.
>
> Regards,
>
> Jiuyang
>
> On 2019-06-12 18:49, Andrius Merkys wrote:
>
>> Dear Jiuyang,
>>  
>> Thanks a lot for the detailed description of the problem. Indeed, the
>> search is not working as it should be. We will try to investigate and
>> fix the problem as soon as possible. For the time being you may use
>> applet-based substructure search
>> (http://www.crystallography.net/cod/jsme_search.html).
>>  
>> Best regards,
>> Andrius
>>
>> On Wed, 12 Jun 2019, 13:20 J. Zhao, <jz449 at cam.ac.uk
>> <mailto:jz449 at cam.ac.uk>> wrote:
>>
>>     Hi Andrius,
>>
>>     Thanks for your reply.
>>
>>     So if you go to this
>>     url http://www.crystallography.net/cod/search.html, at the second
>>     search box "Enter SMILES", enter "c1ccccc1" which is the SMILES
>>     for benzene.
>>
>>     Then click 'Search', then the new page will tell you "Results:
>>     there are 402769 entries in the selection". And whatever I
>>     entered in that search box, it always return 402769 entires as
>>     result - which is the total number of entries of COD.
>>
>>     So does it mean the SMILES search not working properly? And is
>>     there a way to use RESTful API to perform SMILES search?
>>
>>     The normal RESTful API page is
>>     here http://wiki.crystallography.net/RESTful_API/#index1h1, and
>>     it doesn't say anything about search by SMILES.
>>
>>     Thanks again!
>>
>>     Regards,
>>
>>     Jiuyang
>>
>>     On 2019-06-12 10:29, Andrius Merkys wrote:
>>
>>         Hi Jiuyang,
>>          
>>         Could you please provide a single example of a query which
>>         you performed? I will look into the issue then.
>>          
>>         Best wishes,
>>         Andrius
>>
>>         On Wed, 12 Jun 2019, 09:16 J. Zhao, <jz449 at cam.ac.uk
>>         <mailto:jz449 at cam.ac.uk>> wrote:
>>
>>             Hi,
>>
>>             I was trying to search for chemical structures by SMILES.
>>             But whatever I entered in the 'Enter SMILES'
>>             at http://www.crystallography.net/cod/search.html, it
>>             just returned all the structures in the database.
>>
>>             Could you please let me know how to properly search by
>>             SMILES? And is there a way to use RESTful API to search
>>             by SMILES?
>>
>>             Many thanks!
>>
>>             Regards,
>>
>>             Jiuyang
>>
>>              
>>             _______________________________________________
>>             Cod-bugs mailing list
>>             Cod-bugs at lists.crystallography.net
>>             <mailto:Cod-bugs at lists.crystallography.net>
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>>
>>      
>>
>>      
>>
>  
>
>  
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