Hi there Donald,
Yes i think that might be an error in the Wiki, as pointed out in some other
post to the mailing list
Have you tried :
select count(*) from fps where morganbv%morganbv_fp
('Cc1ccc2nc(-c3ccc(NC([C@H]4N(C(c5cccs5)=O)CCC4)=O)cc3)sc2c1',2);
What happens? (should work)
Cheers
Jean-Paul Ebejer
Early Stage Researcher
InhibOx Ltd
Pembroke House
36-37 Pembroke Street
Oxford
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UK
(+44 / 0) 1865 262 034
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On 24 June 2011 17:39, Donald Keidel <[email protected]> wrote:
> Hi,
>
> I have successfully built the cartridge, loaded the emolecules database,
> and can perform substructure and exact searches. I am however having a
> hard time performing similarity searches. I am following the tutorial
> at: http://code.google.com/p/rdkit/wiki/DatabaseCreation2
>
> The command I am having problems with is the following from the tutorial
> (all others have worked fine):
>
> DB=# select count(*) from fps where
> mfp2%morganbv_fp('Cc1ccc2nc(-c3ccc(NC([C@H
> ]4N(C(c5cccs5)=O)CCC4)=O)cc3)sc2c1',2);
> ERROR: column "mfp2" does not exist
> LINE 1: select count(*) from fps where mfp2%morganbv_fp('Cc1ccc2nc(-...
>
>
> As you can see I get an error that tells me that column mfp2 does not
> exist.
>
> When I check this in postgres I see the following for my DB:
>
> DB=# \d fps
> Table "public.fps"
> Column | Type | Modifiers
> -----------+---------+-----------
> id | integer |
> pairbv | bfp |
> torsionbv | bfp |
> morganbv | bfp |
> Indexes:
> "apbvidx" gist (pairbv)
> "mfp2idx" gist (morganbv)
> "torsionbvidx" gist (torsionbv)
> Foreign-key constraints:
> "fps_id_fkey" FOREIGN KEY (id) REFERENCES mols(id)
>
>
> As you can see the Column does not exist. Is the command incorrect in
> the tutorial?
>
> Thank you in advance for any help.
>
> Don
>
>
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All the data continuously generated in your IT infrastructure contains a
definitive record of customers, application performance, security
threats, fraudulent activity and more. Splunk takes this data and makes
sense of it. Business sense. IT sense. Common sense..
http://p.sf.net/sfu/splunk-d2d-c1
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