Hello,
I am using confab to generate conformers, but while doing so it adds a
hydrogen to the structure. I have used the iQMol optimizer, PM3, and DFT
for the optimizations and all have the same issue. I have tried using both
XYZ and MOL2 inputs. Is there a way to avoid this issue?
Thanks,
Kevin
culate the energy. It's trivial to remove the H
> afterwards, but this would be a bit unusual so think it over.
>
> Regards,
> Noel
>
> On Wed, 18 Aug 2021 at 16:25, Kevin Skinner wrote:
>
>> Hello,
>>
>> I am using confab to generate conformers, but
Using an SDF file as the input did not correct the issue.
- Kevin
On Wed, Aug 18, 2021 at 5:17 PM Noel O'Boyle wrote:
> Ah OK. Try an sdf file, and then there will be no need for OB to guess
> anything.
>
> On Wed, 18 Aug 2021, 21:50 Kevin Skinner, wrote:
>
>> H
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:
>
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