The bond orders may not have been guessed correctly. I suggest you open the
sdf in Avogadro (for example) and check the structure.
On Mon, 23 Aug 2021, 15:24 Kevin Skinner, wrote:
> I used Open Babel to convert an XYZ file to an SDF file. Both contained
> 27 atoms. After using confab, the outpu
I used Open Babel to convert an XYZ file to an SDF file. Both contained 27
atoms. After using confab, the outputs contain 28 atoms. I am not familiar
with SDF files, so do you have any suggestions as to where something might
be wrong?
- Kevin
On Mon, Aug 23, 2021 at 9:51 AM Noel O'Boyle wrote:
Which means that there is something wrong with your input. Or rather, your
input is not what you think it is. Take a look at that atom in the SDF and
see if you can figure it out.
Regards,
Noel
On Wed, 18 Aug 2021 at 22:25, Kevin Skinner wrote:
> Using an SDF file as the input did not correct t
