On Wed, Nov 6, 2013 at 11:13 PM, Francois Berenger <beren...@riken.jp>wrote:
> obabel test.mol2 -Oref.smi
> and
> obabel test.mol2 -Otest.sdf
> obabel test.sdf -Ocurr.smi
>
> will create some different SMILES string in the .smi files.
> Not all different, bu some will differ
>
> for example these 2 simles are supposed to be about the same
> molecule:
> c1ccc(cc1)C(=O)c1ccc(cc1)C(C(=O)O)C
> c1ccc(cc1)C(=O)c1ccc(cc1)[C@@H](C(=O)O)C
>
That looks like more of a problem with the mol2 and/or SDF reader than a
problem with SMILES. But without the original file, it's hard to say.
When reporting problems, it's always good to include everything that we
need to reproduce the problem -- in this case, your file.
Craig
>
> --
> Best regards,
> Francois Berenger.
>
>
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