Hi,

According to this page:

http://baoilleach.webfactional.com/site_media/ob-docs/Features/Fingerprints.html#fingerprints

I can use the -s option with the name of a file, e.g.:

babel mymols.sdf -sSubstructure.sdf mymols_filtered.sdf

will write out all the compounds in mymols.sdf that contain the group  
in Substructure.sdf. However, what I'd like is the opposite, i.e. to  
write out everything that doesn't match. I tried using -v instead of  
-s but this didn't work.

It would also be nice if I could use a file that contained more than  
one entry, i.e. the file Substructure.sdf could define multiple  
fragments that I don't want  in my molecules, rather than having to  
run Babel on each one separately.

Would this be doable before the final release?

cheers,

Doug




> ----- Forwarded message from baoille...@gmail.com -----
>     Date: Sat, 21 Aug 2010 20:03:08 +0100
>     From: Noel O'Boyle <baoille...@gmail.com>
> Reply-To: Noel O'Boyle <baoille...@gmail.com>
>  Subject: [Open Babel] Release candidates available for testing
>       To: openbabel-discuss@lists.sourceforge.net
>
> Hello all,
>
> The release of Open Babel 2.3.0 is coming up soon. There have been
> many changes so it would be great to get some feedback on whether the
> current release candidates are working.
>
> These are available at
> http://sourceforge.net/projects/openbabel/files/openbabel-snapshots/2010-08-03/openbabel-2.3.0b2-20100803-r3942.tar.gz/download
> for Linux and
> http://sourceforge.net/projects/openbabel/files/openbabel-snapshots/2010-08-18/OpenBabel2.3.0rc2_Windows_Installer.exe/download
> for Windows.
>
> I'm responsible for the new compiling documentation, currently
> available at
> http://baoilleach.webfactional.com/site_media/ob-docs/Installation/install.html#compiling-open-babel.
> If there are any problems with these, please let us know also.
>
> Regards,
>    Noel
>
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_____________________________________________________
Dr. Douglas R. Houston
Scientific Programme Coordinator / Research Associate
Room 3.23
Institute of Structural and Molecular Biology
Michael Swann Building
King's Buildings
University of Edinburgh
Edinburgh, EH9 3JR, UK
Tel. 0131 650 7358

-- 
The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.



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