Hi Pascal,
Thanks for your help. I will convert the sdf files to Smiles format
using openbabel. And then create fs files.
Best Wishes
Baogen Duan
-----原始邮件-----
发件人: "Pascal Muller" <pascal.jm.mul...@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" <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
Hi,
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 .
Why not smiles file(s)?
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.
Try obabel instead of babel, try with full file names, try with a fs file
generated from a 10 compounds file.
Does it work?
Regards,
Pascal
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