One note about this.
You need to be careful about the chirality perception, if not explicitly
defined in the structures, expecially for SMILES.
The code from Richard, for example, returns 0 for "CF(Cl)(Br)" even
though the C atom is chiral.
On 1/25/22 1:23 AM, Noel O'Boyle wrote:
See also
See also the docs at
https://open-babel.readthedocs.io/en/latest/Stereochemistry/stereo.html.
On Mon, 24 Jan 2022 at 23:28, Richard Overstreet
wrote:
> You could do something like this in python. Not sure how reliable this is
> but it is a start. This could also be ported over to c++ too.
>
> fr
You could do something like this in python. Not sure how reliable this
is but it is a start. This could also be ported over to c++ too.
from openbabel import openbabel
obconversion = openbabel.OBConversion()
obconversion.SetInAndOutFormats("xyz", "xyz")
mol = openbabel.OBMol()
obconversion.Read
Dear OpenBabel team!
How do I calculate the number of chiral centers in OpenBabel and OBDotNet?
I found a 'obchiral' command line tool in an earlier OpenBabel version, but
it seems to not be distributed anymore?
Thank you very much for a short answer!
Best regards,
Jan Hummel
smim
