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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