Hi,
I would say that your problem is that the SMILES string that you input is not
correct. The second ‘/‘ is at the wrong place. If you try with CC(=O)/C=C/O
instead, it should work.
I was a bit surprised that there was no error with the first version though.
Kind regards,
Fredrik
On 16 jan. 2018 23:51 +0100, murat keçeli <kec...@gmail.com>, wrote:
> Hi,
>
> May I learn how I can keep stereo information in a canonical SMILES?
>
> >>> import pybel
> >>> mol = pybel.readstring('smi', 'CC(=O)/C=/CO')
>
> >>> print mol.write('can')
> CC(=O)C=CO
>
> >>> print mol.write('smi')
> CC(=O)C=CO
>
> >>> print mol.write('fix')
> CC(=O)C=CO
>
>
> Thank you
> Murat Keceli
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