Hi Jose,
Have you tried to use the "DrawMolecules" from the
"rdMolDraw2D.MolDraw2DSVG" class? I think this class has some other options
that allow one to change the highlight colors while still keeping the alpha
transparency. I did a test here with your code and it seems to provide the
result you
Dear RDkit team,
I started to use RDkit package quite recently first to draw 2D models for a
large set of molecules using a python script. My script is finally working
but I am still trying to make some improvements in the styling of figures.
Specifically, I am applying the highlight function of
especially if you install rdkit on
> all nodes of a computing cluster.
>
> Regards,
> F.
>
> On 16/04/2020 01:33, Max Pinheiro Jr wrote:
> > Hi Paolo,
> >
> > Thank you for your quite fast answer! Yes, I compiled Boost 1.67 using
> > the same gcc version, 8.
roblem to
get the code working. So I would like to ask you if someone has faced a
similar problem and may already have some tips on how to fix it. I will
really appreciate any help you can provide on this issue.
Thanks!
Max Pinheiro Jr
___
Rdkit-discuss maili
can't finish. I
am wondering if may exist any other solution. I can also provide some other
specific information if this would help to map the problem and find a
solution.
Thank you again!
Max Pinheiro Jr
Em qua., 15 de abr. de 2020 às 18:25, Paolo Tosco <
paolo.tosco.m...@gmail.com> es
that you need first to optimize
the molecule to get its 3D conformation, and then you can pass this object
as input to the CalcCoulombMat function. One way to access the values of
each Coulomb Matrix is by transforming it into a list or a NumPy array. I
hope this can help you.
Max Pinheiro Jr
m) to make such
preprocessing in the smile strings? If so, could you please provide just a
simple example of how to do it? I will be really thankful for any help you
may provide.
Max Pinheiro Jr
-
Université Aix-Marseille, France
Institut de Chimie R
examples on the Github page. I hope it helps.
Max Pinheiro Jr
Em ter., 9 de jun. de 2020 às 08:13, Eduardo Mayo <
eduardomayoya...@gmail.com> escreveu:
> Hi I'm trying to calculate the RMSD between conformers of the same
> molecules stores in separate mol file.
> I figured ou
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