If you use canonical SMILES instead of the InChI to evaluate changes in
stereo, do the results change? If you use canonical SMILES, you will also
be able to manually verify what's different.
- Noel
On Fri, 21 Jun 2019 at 09:05, Naruki Yoshikawa
wrote:
> Hi all,
>
> I've been developing a new di
Hi all,
I've been developing a new distance geometry method these days.
https://github.com/openbabel/openbabel/pull/1875
I generated SMILES from experimental structures and predict a 3D
structure from the SMILES.
I compare InChIKey of experimental structure and predicted structure
to evaluate ste
