Hello Lukas,
The file rdkit/TestRunner.py contains a class/context manager called
OutputRedirectC. If I remember correctly, this allowed capturing these
messages. It's not used anywhere in the RDkit code base, so it not work
anymore. Anyway, give it a try and if it works, you can modify it to
Hello Greg,
I’m very sorry for the late reply. Thank you for the hint on disabling the log
message, it works on my end. However, I was more interested in catching the
other bit i.e. which part of the structure is wrong, rather than which part of
the sanitization process failed. That is
Hi Mariana,
You can do exactly what this function is doing - counting matches of a
SMARTS definition of rotatable bond. For a bond you can check if it matches
mentioned SMARTS. The definition is here:
http://www.rdkit.org/Python_Docs/rdkit.Chem.Lipinski-module.html
SMARTS_DEF =
Hi Greg,
Thank you. After more thought I decided that query-to-query matching is not
the best way to go for my task, regardless of what it does with recursive
SMARTS, so don't lose sleep about it on my behalf. :-) Still, it's good to
know about this behavior for future reference.
Best,
Ivan
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