Hello,
maybe a simple question but I couldn't figure it out: which OB C++
> method/class should I use to remove all stereochemical (implicit or
> explicit) information from a molecule?
I asked this kind of question some times ago, and here are the anwsers I
got:
Stereochemistry information is stored using OBGenericData. This information
can be deleted using OBMol::DeleteData(unsigned int type). The type is
OBGenericDataType::StereoData (27). In python this is openbabel.StereoData.
And
How about using an InChI and dropping the stereo information. See T option
when writing
(http://openbabel.org/docs/dev/FileFormats/InChI_format.html)<http://openbabel.org/docs/dev/FileFormats/InChI_format.html>
Anyway, I'm interested with your piece of code on how doing this, if you can
share it :)
Regards,
Pascal
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