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
I'm using the Python bindings to do various things, and want to be able to
do MMF94 energy calculations and minimisations such as these:
https://open-babel.readthedocs.io/en/latest/Command-line_tools/babel.html#forcefield-energy-and-minimization
Is this possible from Python?
Tim
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.
>
>