Context
Graphium 3.0 introduces graphium_cpp, a subpackage that leverages more performant C++ code. graphium_cpp relies on a handful of packages with one of them being rdkit. In numerous files within graphium_cpp, there are file imports that require the rdkit package.
Description
It appears that versions of rdkit later than 2024.03.4 do not include some files which are being imported by graphium_cpp.
Example error on version 2024.3.6 of rdkit:
./features.h:16:10: fatal error: 'GraphMol/ROMol.h' file not found
#include <GraphMol/ROMol.h>
It would be ideal to understand why this occurs and if necessary, update graphium_cpp such that it is compatible with later versions of the package.
Acceptance Criteria
- Versions of
rdkit later than 2024.03.4 can be used to build graphium_cpp
Context
Graphium 3.0 introduces
graphium_cpp, a subpackage that leverages more performant C++ code.graphium_cpprelies on a handful of packages with one of them beingrdkit. In numerous files withingraphium_cpp, there are file imports that require therdkitpackage.Description
It appears that versions of
rdkitlater than2024.03.4do not include some files which are being imported bygraphium_cpp.Example error on version
2024.3.6ofrdkit:It would be ideal to understand why this occurs and if necessary, update
graphium_cppsuch that it is compatible with later versions of the package.Acceptance Criteria
rdkitlater than2024.03.4can be used to buildgraphium_cpp