For what I've read there isn't. But with pybel you can identify chiral
molecules and chiral atoms. Afetar that probably all you have to do is come
up with a way to alter the SMILES. Here's a page where someone describes
how to identify chiral atoms with pybel:
http://python.zirael.org/e-openbabel9.html
2018-01-18 2:21 GMT-03:00 murat keçeli <kec...@gmail.com>:
> Thank you Fredrik. You are right, I wasn't careful. Is there any function
> to generate stereoisomers for a given species in open babel?
>
> Murat
>
> On Wed, Jan 17, 2018 at 1:29 AM, Fredrik Wallner <fred...@wallner.nu>
> wrote:
>
>> 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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>
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