[Cod-bugs] Question about search by SMILES

Andrius Merkys andrius.merkys at gmail.com
Wed Jun 12 20:49:38 EEST 2019


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> 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> 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
>> http://lists.crystallography.net/cgi-bin/mailman/listinfo/cod-bugs
>
>
>
>
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