Hi there,
I have a bunch of SMARTS patterns (around a 100) I'd like to apply to an
RDKit enabled postgres database.
So I have a query like, say:
select * from molecule where rdkitmol@
>'[!#1;!#6;!#7;!#8;!#9;!#16;!Cl;!Br;!I]'::qmol;
But this is taking literally ages on a few million molecules (I'm on my
third cup of Grande coffee).
Is there any way to use one of the fingerprints I have created to speed
this up?
All the fingerprint functions take "mol" (and not "qmol") as a parameter
according to:
http://code.google.com/p/rdkit/wiki/DatabaseCartridgeReferenceDocumentation
-
Jean-Paul Ebejer
Early Stage Researcher
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