Hi Jeff,
Thanks for your help.
Best Wishes
Baogen Duan
-----原始邮件-----
发件人: "Jeff Janes" <jeff.ja...@gmail.com>
发送时间: 2015年5月21日 星期四
收件人: duanbao...@iccas.ac.cn
抄送: openbabel-disc...@lists.sf.net
主题: Re: [Open Babel] How to deal with more than one large database for
similarity search and substructure search
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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