>From page 35 of the pdf docs for 2.3.1, it has:
=====
The parameter of the -s option in these examples is actually SMARTS,
which allows a richer matching specification,
if required. It does mean that the aromaticity of atoms and bonds is
significant; use [#6] rather than C to match both
aliphatic and aromatic carbon.

The -s option’s parameter can also be a file name with an extension.
The file must contain a molecule, which means
only substructure matching is possible (rather than full SMARTS). The
matching is also slightly more relaxed with
respect to aromaticity.
======


Is there some way to get this treatment as SMILES rather than SMARTS
(like the more relaxed aromaticity) without having to create temporary
files?

Thanks,

Jeff

------------------------------------------------------------------------------
Live Security Virtual Conference
Exclusive live event will cover all the ways today's security and 
threat landscape has changed and how IT managers can respond. Discussions 
will include endpoint security, mobile security and the latest in malware 
threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss

Reply via email to