Bingo, it works! Thank you Christos.
So perhaps the problem lies with the rdkit channel, rather than on my end?
Ling
Christos Kannas 於 2020年10月16日週五 下午12:46寫道:
> Hi Ling,
>
> Maybe you should switch to conda-forge channel. Replace "-c rdkit" with
> "-c conda-forge".
> At least that's what I'm
Hi Ling,
Maybe you should switch to conda-forge channel. Replace "-c rdkit" with "-c
conda-forge".
At least that's what I'm using personally and I have no problems so far.
The latest version of rdkit there is 2020.03.6.
Best,
Christos
Christos Kannas
Scientific Software Developer (Cheminformat
Thank you Drew for your suggestion. I tried it, but it did not help.
I also did a "conda clean -a" on top of that. Still, when I do
conda create -c rdkit -n rdkenv rdkit
it stubbornly points to
rdkit rdkit/linux-64::rdkit-2018.03.2.0-py36h6bb024c_1
and as I wrote before, I don't have
Hi Ling,
MMFFOptimizeMolecule is a shorthand that does not allow passing a
MMFFMolProperties object.
Instead, you may follow the approach described in this gist:
https://gistpreview.github.io/?24c2338ce18943da3e878de5585eb83a
Cheers,
p.
On Fri, Oct 16, 2020 at 7:04 AM Ling Chan wrote:
> Dear
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