On Wed, Mar 28, 2012 at 3:09 PM, Jochen Schreiber <[email protected]> wrote:
> Hey guys,
>
> is it possible to set an tanimoto cutoff while i do an similarity search
> using the DbCLI?
It's not. You can limit the number of results you get back with the
--topN argument, but you can't set the threshold.
> And it is possible to put the results of the search to an file? I don't find
> the parameters for that.
>From the help:
--sdfOut=SDFOUT, --sdOut=SDFOUT
export an SD file with the matching molecules
--smilesOut=SMILESOUT, --smiOut=SMILESOUT
export a smiles file with the matching molecules
>
> Have any body experience to create the db for the DbCLI with the complete
> pubchem compound database.
>
> I know that this could be take a lot of time and create big files but i need
> it.
>
> My problem is that the pubchem database comes up with several sdfiles and not
> with only one like chembl.
I haven't done this, so I'm afraid I can't help.
-greg
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