Hi Ganesh,
are you aware that the SA Score IS implemented in RDKit:
https://github.com/rdkit/rdkit/tree/master/Contrib/SA_Score
Kind regards,
Axel
On 30.03.20 16:55, Ganesh Shahane wrote:
Dear RDKitters,
I am trying a to find a way to implement the SA score as a sum of
fragments
Dear RDKitters,
I am trying a to find a way to implement the SA score as a sum of fragments
contributions from this paper:
Ertl, Peter, and Ansgar Schuffenhauer. 2009. “Estimation of Synthetic
Accessibility Score of Drug-like Molecules Based on Molecular Complexity
and Fragment Contributions.”
Yes, that did the trick. Thanks.
On 30/03/2020 15:05, Paolo Tosco wrote:
Hi Tim,
try rm -rf External/CoordGen/coordgen* External/CoordGen/maeparser*
you might have some outdated coordgen libs. Deleting those and
re-running cmake will download them afresh.
Cheers,
p.
On 30/03/2020 14:51,
Hi Tim,
try rm -rf External/CoordGen/coordgen* External/CoordGen/maeparser*
you might have some outdated coordgen libs. Deleting those and
re-running cmake will download them afresh.
Cheers,
p.
On 30/03/2020 14:51, Tim Dudgeon wrote:
I'm finding an error building from source (on master
Strange. It's just started working now.
I can't explain it.
On 30/03/2020 08:30, Markus Heller wrote:
Probably not the reason, but there was an older version of pandas,
0.24 IIRC, that dinner render the molecules correctly.
Can you perform calculations on the mol objects?
On Mar 29,
I'm finding an error building from source (on master branch).
Any ideas?
cmake -DPYTHON_EXECUTABLE=/usr/bin/python3
-DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON
-DRDK_BUILD_PYTHON_WRAPPERS=ON -DRDK_BUILD_SWIG_WRAPPERS=ON ..
make -j 8
[ 66%] Building CXX object
Probably not the reason, but there was an older version of pandas, 0.24 IIRC,
that dinner render the molecules correctly.
Can you perform calculations on the mol objects?
On Mar 29, 2020, at 4:07 AM, Tim Dudgeon wrote:
I'm finding that if I create a pandas dataframe using
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