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Use chebi-utils library#158

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sfluegel05 wants to merge 13 commits intodevfrom
feature/chebi2.0-adaption
Open

Use chebi-utils library#158
sfluegel05 wants to merge 13 commits intodevfrom
feature/chebi2.0-adaption

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Use the new https://github.com/ChEB-AI/python-chebi-utils library. This should not change the functionality, but moves some ChEBI related tasks to a new repository for easier maintenance and use by other libraries. These features include

  • downloading chebi.obo and chebi.sdf files
  • processing chebi.obo into a networkx graph object
  • processing chebi.sdf into rdkit Mol objects
  • matching both to create a labeled dataset with min. X molecules per label
  • build a stratified split

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