On May 20, 2015 11:35 PM, <duanbao...@iccas.ac.cn> wrote:
>
>
> Hi all,
>
> I try to use the openbabel software to carry out similarity search
and substructure search for more than one large database which the total
molecules are larger than 10,000,000. Firstly, the different fs
files are created using openbabel due to the size limitation of sdf files .
Secondly, I use the *.fs in the command line to try to search different
database (babel *.fs results.sdf -s reference.sdf -at 0.5). But
it failed. Would you like to give me some help to apply openbabel to deal
with similarity search for more than one large database. Thanks in advance!
I don't think you can specify more than one fs file on the command line.
You would have to loop over the files and concatenate the results.
(Or hack the fs code to use 64 bit offsets so you only need one file)
Cheers,
Jeff
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