Hi Greg,
in the meantime, I updated to RDKit2020.03 via Anaconda
and also tried Draw.MolToImage(), but I'm running into new problems.
I believe that I need a QPixmap for a PyQt5 QTableWideget, hence, I need to
convert the PIL image into a QPixmap.
The lines:
from PyQt5.QtGui import
Hi all,
is RDKit able to handle arganometallics (dative bonds) in its descriptor calculations? Sorry if this is in the doc, but I couldn't find it. For my understanding, dative bonds are part of RDKit, but I am not sure if the descriptors calculate something useful with them. Sorry again if this
Hi Adelene, Greg,
I have updated my gist fixing my gross vocabulary mistake ("undefined" to
"unspecified") and I have also added an example of the crossed bond
depiction by changing the BondStereo attribute to STEREOANY.
@Adelene: I think you touched an interesting point here. There are indeed
Dear theoz,
thanks for reminding about release 2020.09.1.0, less than a day
old.[1] Assuming you refer currently using release 2019.03.6 I
added to conda by the instruction of
conda install -c conda-forge rdkit
I would wait a little for an update because a) the relevant repository
for
Dear Greg and David,
thank you for your responses. Sorry, for not being incomplete with information.
I'm using RDKit2019.03 under Windows using Anaconda3. I haven't found out yet
how to update to the latest RDKit (2020.09?) version.
In a PyQt Application I want to list structures as images in a
Hi Greg, Hi Paolo,
@Paolo - thanks for the updated gist!
@Greg - thanks for this detailed explanation. I think it makes sense to equate
unspecified with unknown stereochem. I can't think of any obvious caveats to
this convention change for now (but maybe others in the community can?).
When
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