Dear all,
I'd like to transform a molecular structure (mol2 generally, or smi) to
a gaussian input file (com, gjf). I noticed that coordinates of the
molecule are translated correctly, but connectivity is not written at
all. Is there a particular reason for that?
A short example :
smiles "C
Hi,
No, I never found a solution to this. I managed a workaround for the specific
problem (although I cannot remember for sure I believe I accepted some help
from ChemDraw…) so my needs fainted…
Kind regards,
Fredrik
25 jun 2013 kl. 14:33 skrev Jon Fuller :
> Hi Fredrik,
>
> Did you find a s
I think this is due to a bug in the stereo perception code which
appeared in v2.3.2 . It has been mentioned before on this and the
development list but a fix is not yet committed to the development code.
Version 2.3.1 works ok for me.
Incidentally, prefer obabel to the older babel. obabel is sa
Dear Chris and Fredrik,
Thanks for the information regarding this problem. The solution that I've
been using is to use an older version 2.3.0 to run my script.
Additional thanks for the information about the differences between obabel
and babel.
Best,
Jon
On 26 June 2013 15:01, Chris Morley
