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 <reoverstr...@charter.net>
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.
>
> from openbabel import openbabel
>
> obconversion = openbabel.OBConversion()
> obconversion.SetInAndOutFormats("xyz", "xyz")
> mol = openbabel.OBMol()
> obconversion.ReadFile(mol, "demo.xyz")
>
> N_chiral=0
>
> mol_atoms = openbabel.OBMolAtomIter(mol)
> for atom in mol_atoms:
> if atom.IsChiral():
> N_chiral += 1
>
> print(N_chiral)
>
>
> Best,
>
> Richard
> On 1/24/22 04:20, Jan Hummel via OpenBabel-discuss wrote:
>
> 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
>
>
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