Hi Ernst-Georg,
maybe you are running into the same issue as I was:
https://github.com/rdkit/rdkit/discussions/6148#discussioncomment-5450102
You have to explicitly tell python where the dlls are:
os.add_dll_directory(r"C:\path\to\rdkit\lib")
before importing rdkit.
>From python
Hi Peter,
the change is most likely due to the update to the Drawing code in 2020.09.
I think the issue is that somewhere in the 100 mols you are drawing there
is a very large molecule compared to the others. It seems the new drawing
code then adjusts all molecules to the size of the smallest
Hi Naomi,
I once played around a bit with this idea using the Lucene-based RDKit
example as guidance. However what that code does inside Lucene and hence my
"adaption" inside elastic search is only the fingerprint screening part.
For the actual subgraph-match the data then has to be sent to the
set the default alpha
channel to 255 (white) and/or make it an argument for the user to set.
Best Regards,
Joos
2016-02-16 10:45 GMT+01:00 Greg Landrum <greg.land...@gmail.com>:
> Hi Joos,
>
>
> On Tue, Feb 16, 2016 at 7:34 AM, Joos Kiener <joos.kie...@gmail.com>
>
Hi all,
I'm trying to draw a grid using Draw.MolsToGridImage. However I have
different number of molecules per row. If I use "None" for columns where no
molecules should be an exception is thrown (c++ signature does not match,
mol vs NoneType).
Is there any easy why to to this? Or do I need to
> fingerprints for molecules with Hs still attached, but it's very easy to
> make a mistake.
>
> The default behavior of the RDKit is to remove Hs. This is what I would
> recommend before doing things like generating fingerprints or descriptors.
>
>
> -greg
>
>
&
Hi all,
I have a strange issue. I'm trying to display pairs of molecules (the pair
has a certain similarity threshold) and show a property for both molecules.
This is in IPyhton Notebook.
The weird thing is the first molecule of the pair loses all properties:
toShow=[]
lbls=[]
for idx in
Hi all,
I've been looking at different Fingerprints within the RDKit when I
realized, that it matters for many of them whether Hydrogens are
explicitly present or not. This probably was obvious and clear for many of
you but I wasn't aware of that.
To visualize what I mean please see below
t still the old version?
Note: this is for windows 32-bit.
Or am I missing something?
Best Regards,
Joos Kiener
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Hi Greg,
thanks for your reply.
Can confirm it's way faster than other 2 options. For my use case it's fast
enough.
Best Regards,
Joos
2015-10-14 6:55 GMT+02:00 Greg Landrum <greg.land...@gmail.com>:
>
>
> On Wed, Oct 7, 2015 at 11:12 AM, Joos Kiener <joos.kie...@gmail.com
Hi all,
is there an easy way I'm missing to get the number of C-Atoms in a molecule?
Currently I iterate all atoms and check if it's symbol is C. Doesn't seem
very efficient.
Best Regards,
Joos Kiener
--
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