On 2021-07-27 12:33, David van der Spoel wrote:
On 2021-07-27 10:39, Noel O'Boyle wrote:
OBBond.IsAromatic(). See the docs.
Thanks for the suggestion. That works fine for aromatic rings, but not
for COO- or NO2 groups. Is there another flag to test, I cannot find
anything in the documentation.
On 2021-07-27 10:39, Noel O'Boyle wrote:
OBBond.IsAromatic(). See the docs.
Thanks for the suggestion. That works fine for aromatic rings, but not
for COO- or NO2 groups. Is there another flag to test, I cannot find
anything in the documentation.
An OBbond.IsResonant() would be great...
I
OBBond.IsAromatic(). See the docs.
I would not use Smarts patterns to type atoms or bonds, but rather do it in
code. The former is just too error prone, slow and less readable.
On Tue, 27 Jul 2021, 07:18 David van der Spoel,
wrote:
> On 2021-07-27 07:51, Noel O'Boyle wrote:
> > Is there a parti
On 2021-07-27 07:51, Noel O'Boyle wrote:
Is there a particular problem you are trying to solve where underlying
kekule representation is causing a problem?
Yes, I am extracting bond orders from OB and they go into my force field
code. Different bond orders means different bond properties which
Is there a particular problem you are trying to solve where underlying
kekule representation is causing a problem?
On Mon, 26 Jul 2021, 21:28 David Koes, wrote:
> In my opinion, if the only fractional value will be 1.5 then non-integer
> bond orders aren't worth the pain of breaking compatibili
In my opinion, if the only fractional value will be 1.5 then non-integer
bond orders aren't worth the pain of breaking compatibility since this
state can be (and is, for rings) represented by setting the aromatic
property of the bond. Perhaps we should provide additional, more
nuanced properti
Hi,
maybe this has been discussed earlier, but I would like to hear your
opinion on implementing non-integer bond orders. For e.g. benzene the
average CC bond order would be 1.5, and likewise for COO- groups or NOO
groups. Quantum-chemically such resonant groups turn out to be
symmetrical and e.g
