It doesn't have to be there, but it can be.
I believe according to the specs it's the "molecule name", similar to what
one gets at the top of the MDL mol file,
or in SD file property.
Igor
On Wed, Nov 27, 2013 at 2:34 PM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu>wrote:
> Hi guys,
>
> > $ /share/linux/openbabel-2.3.2/bin/obabel -i pdb -o smi SB3_model.pdb
> > C(=O)([C@@H]1CCCCN1C(=O)C(=O)C(CC)(C)C)O[C@H](CCc1ccccc1)c1ccccc1
> SB3_model.pdb
> > 1 molecule converted
>
> Should "\tSB3_model.pdb" be there? Is that part of SMILES specification?
>
> Thanks
> --
> Dimitri Maziuk
> Programmer/sysadmin
> BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
>
>
>
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