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
---
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.
(Please cc the list on replies since that makes it a bigger chance that you
will have a good answer)
Hi,
Well, if installation failed already at the build phase it’s not at all strange
that you can’t import it from Python...
As I said earlier, the easiest way of using OpenBabel through Python o
