Riccardo Vianello
Riccardo Vianello
**Describe the bug** A linux build from source code using the current tip of the master branch and configured with enabled compressed suppliers fails test `pyGraphMolWrap` with the following output:...
pythonSourceTests aborts on a failing assertion originating from boost::iostreams::tee_device::write
**Describe the bug** When building rdkit on linux in debug mode, the `pythonSourceTests` test fails for me with the following output: $ ctest --output-on-failure -R pythonSourceTests Test project /workspaces/rdkit-devel/build Start...
#### What does this implement/fix? Explain your changes. With cmake version 3.27.7 the following warning is produced at configuration time: ``` [cmake] CMake Warning (dev) at CMakeLists.txt:302 (find_package): [cmake] Policy...
**Describe the bug** When a molecule is instantiated from an input mol block, double bonds with an adjacent wavy bond are interpreted as having an undefined/unknown stereochemical configuration (regardless the...
**Describe the bug** Loading a structure containing a porphyrin into an RDKit molecule instance and rewriting it to mol format introduces some double bonds with bond stereo 3/either **To Reproduce**...
if the boost package is linking the ICU libraries, the recipe should pick them from anaconda and specify the build/runtime dependency. (ref https://github.com/deepchem/deepchem/pull/857 although I'm not fully clear if rdkit...
It seems that the mechanism used to manage the package version in the rdkit and rdkit-postgresql* recipes is no longer supported. Once the build has completed, packaging fails with the...
On fedora 25, with gcc 6.2.1, the rdkit conda recipe fails with the following error `In file included from /home/ric/miniconda3/conda-bld/rdkit_1480453840975/_b_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placeho/include/boost/config.hpp:61:0, from /home/ric/miniconda3/conda-bld/rdkit_1480453840975/_b_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placeho/include/boost/cstdint.hpp:36, from /home/ric/miniconda3/conda-bld/rdkit_1480453840975/_b_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placeho/include/boost/multiprecision/cpp_int.hpp:11, from /home/ric/miniconda3/conda-bld/rdkit_1480453840975/work/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:36: /home/ric/miniconda3/conda-bld/rdkit_1480453840975/_b_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placeho/include/boost/multiprecision/cpp_int.hpp:181:4: error: right operand...
Not calling the `flush` method of an `SDWriter` initialized on a file object may produce an unhandled exception and terminate the interpreter: ``` python In [7]: with open('xyz.sdf', 'w') as...
#### What does this implement/fix? Explain your changes. This PR fixes a small regression in the compatibility with python 3.12