Hi Webster,
That's a really good question.
At the moment there isn't any way to do SMARTS normalization. The
assumption throughout the code is that if you've gone to the trouble to
create a SMARTS then you captured the aromaticity that you intend to search
for there. I think your use case makes
Hi,
Thanks for your response.
The problem is that I’d like to chunk Pandas dataframes to different
processors. And efficiently as possible, remove those rows which fail to be
converted into RDKit Mols. What I find however, is that the entire process
dies if the PandasTools fails to
What I'm failing to understand here is what you want to do.
Do you want the rows with molecules that failed to parse to remain in the
DataFrame?
If not you can just remove them (there's probably a simpler way to do this,
but Pandas never fails to surprise me):
filtered_df =
I’d been using AddMoleculeColumnToFrame on Google Colab with no problem. After
not using it for about 1 month I just discovered that it stopped working, i.e.
the images are not showing up in the data frame (see below).
Any ideas? The most likely explanation is that something changed on Google
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