roblem
with small rings.
openbabel/data/ringtyp.txt
Best,
Mohammad
On Jun 8, 2021, at 8:15 AM, Marie-Madeleine Walz
mailto:marie-madeleine.w...@icm.uu.se>> wrote:
Hi David,
thank you for your advice regarding using AssignTotalChargeToAtoms. Adding it
resulted in less errors in th
ilures to a GitHub Issue (or even
> better, start a pull request with failing tests added to the testing
> framework) that would be helpful.
>
> David Koes
>
> Associate Professor
> Computational & Systems Biology
> University of Pittsburgh
>
> On 6/7/21 8:22 AM, M
&& atom->GetExplicitDegree() == 2
&& atom->IsInRing()) //azete
atom->SetHyb(2);
and this particular problem is fixed. It isn't clear to me if a less stringent
criteria can't be applied.
David Koes
Associate Professor
Computational & Systems Biology
Univ
]
Is there any part in the code that should take care of charges when assigning
bonds?
With kind regards,
Madeleine
On 28 May 2021, at 11:41, Marie-Madeleine Walz
mailto:marie-madeleine.w...@icm.uu.se>> wrote:
Hello,
I’m working on processing Gaussian output files (g09) with OB to set bond
orde
Hello,
I’m working on processing Gaussian output files (g09) with OB to set bond
orders.
I noticed that the compound's charge information does not seem to be taken into
account when setting bond orders.
For example, I obtain for neutral compounds structures that are charged, e.g.
carbon
