Please disregard my message, I just found out that if I change the output
file to .txt it only saves the scores.
babel test1_0001.fs results.txt -SZINC29589833.pdbqt -aat0.2 -title ""
-append EMOL_VERSION_ID
gives me exactly what I needed.
Thanks
From: Jeff Janes [mailto:jeff.ja...@gmail.com]
Sent: Tuesday, September 24, 2013 10:47 PM
To: Brian Moldover
Cc: openbabel-discuss@lists.sourceforge.net
Subject: Re: [Open Babel] search a fastsearch database
On Tue, Sep 24, 2013 at 7:26 PM, Brian Moldover <moldov...@gmail.com> wrote:
I have what might be a silly (i.e. it's late) question.
I created a fastsearch database of ~1 million structures to get tanimoto
scores against a single structure. The results look like: > Tanimoto from
first mol = 0.0533981. How can I get the subject structure name to print
from the fastsearch database so I know what I'm hitting?
Can you show us the actual code you are using? I can't tell what language
bindings you are using, or if you are using the obabel command line, or
something else.
If the fs index was built from an sdf and you are using obabel, you can add
something like:
--title "" --append NAME
to the command line, where NAME is the name of the property which you
consider to be the structure's name.
Cheers,
Jeff
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