Hi Brian,
I was working on a study to deduce molecular structures given ECFP fingerprints
and came across your open question on the rdkit mailing-list
(https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg07851.html).
I really enjoyed reading the discussion in the mailing l
Hi Thomas,
This is actually fixed on master already (Roger sent the patch in April:
https://github.com/rdkit/rdkit/pull/3072) The fix was supposed to be in the
2020.03.2 release, and it's in the release notes, but it looks like I
forgot to actually merge in the changes over onto the release branch
Hi,
I need to process a number of sd files containing peptides with rdkit. Using
the SDMolSupplier, I get the following error message when trying to read in
(some of) my peptides:
Pre-condition Violation
atom bookmark not found
Violation occurred on line 195 in file
/home/conda/feedstock_
hi there
> Also, does adding -DBoost_NO_BOOST_CMAKE=ON help or change things?
ah-ah! that makes the errors go away (I would have never been able to
sort this out by myself!) and now the build is running nicely with
-lboost_system -lboost_iostreams -lboost_regex links properly spelled.
So, if I u
Hi Gabriele,
add -DBoost_DEBUG=ON to your cmake command to have more information
regarding the failure.
Also, does adding -DBoost_NO_BOOST_CMAKE=ON help or change things?
Cheers,
p.
On 14/05/2020 13:45, baldu...@units.it wrote:
hello
I'm clearly missing something here, but not being able t
hello
I'm clearly missing something here, but not being able to clarify
things.
After 2019_09_1b1 I'm not able to build rdkit via cmake from source
any longer
Even following the plain instructions in Install.md :
RDBASE=./rdkit
cd $RDBASE
mkdir build
cd build
cmake ..
make
doesn't work.
At cm
Hi, Tim,
PandasTools.RenderImagesInAllDataFrames(images=True)solve the problem.
Here is a jupyter notebook example.rdkit 2020.03.2 pandas 1.0.3
-- Original --
From: "Tim Dudgeon"https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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