Skip to content

Use chebi-utils library#158

Merged
sfluegel05 merged 17 commits intodevfrom
feature/chebi2.0-adaption
Mar 9, 2026
Merged

Use chebi-utils library#158
sfluegel05 merged 17 commits intodevfrom
feature/chebi2.0-adaption

Conversation

@sfluegel05
Copy link
Collaborator

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

@sfluegel05
Copy link
Collaborator Author

I have now adapted ChEBIOverX,removed some unit tests covering functionality in chebi-utils (there are corresponding unit tests in chebi-utils) and adapted other unit tests

@sfluegel05 sfluegel05 merged commit a55f0f3 into dev Mar 9, 2026
5 of 8 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant