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Update imports in graphium_cpp such that versions of rdkit later than 2024.03.4 also work #528

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Andrewq11 opened this issue Oct 10, 2024 · 0 comments
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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
@Andrewq11 Andrewq11 added the bug Something isn't working label Oct 10, 2024
@Andrewq11 Andrewq11 added this to the Graphium 3.0 milestone Oct 10, 2024
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