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.
>
>
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
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
