Dear Peter,
Thank you for your answer. When I write the first command I get nothing, it
says it does not recognise the command which. I guess you want to know my
python's version, if such is the case I have the 3.9.2. Regarding your
second command I get the list with the enviroment in which I
Hi MIng,
that's correct, but you should also reference the RDKit and the
Crippen-Wildman paper:
*J. Chem. Inf. Comput. Sci.* 1999, 39, 5, 868–873
https://doi.org/10.1021/ci990307l
Cheers,
p.
On Fri, Apr 9, 2021 at 4:47 PM Ming Hao wrote:
> Hello,
>
> Currently, I am using the method:
Thanks, Paolo.
Yes, I will also cite other two.
Best,
Ming
On Fri, Apr 9, 2021 at 10:59 AM Paolo Tosco
wrote:
> Hi MIng,
>
> that's correct, but you should also reference the RDKit and the
> Crippen-Wildman paper:
> *J. Chem. Inf. Comput. Sci.* 1999, 39, 5, 868–873
>
Hello,
Currently, I am using the method: rdMolAlign.*GetCrippenO3A**()* in RDKit
for comparing two 3D small molecule conformations.
I want to know what is the proper citation for this method?
Is this: Open3DALIGN: an open-source software aimed at unsupervised ligand
alignment
Paolo
what happens when you type
$ which python
or
$ conda env list
On Fri, Apr 9, 2021 at 6:07 AM Andrés Sánchez Ruiz <
andressanchezrui...@gmail.com> wrote:
> Dear Greg,
>
> I didn't know I had to send my answer to the discuss inbox... my bad.
> First of all, thank you very much for your quick
Dear Greg,
I didn't know I had to send my answer to the discuss inbox... my bad. First
of all, thank you very much for your quick answer. But yes, I also have
ipython installed in my enviroment and still get the same error :
ipython 7.22.0 py39hd4e2768_0
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