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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