compare / integrate with openbabel #81

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1. coderabbitai commented on Nov 5, 2025

   

   coderabbitaiBot

   on Nov 5, 2025 – with coderabbitai

   Last edited by coderabbitai

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   A summary of the changes CodeRabbit can apply:

   • Add a new optional OpenBabel integration by creating OPENBABEL_INTEGRATION.md (implementation guide), adding a new module molify/openbabel2x.py with openbabel2ase() and ase2openbabel() using optional imports, updating pyproject.toml to declare an openbabel extras dependency, adjusting tests to skip when OpenBabel is absent, and adding a documentation Jupyter notebook with examples.

   • Add optional OpenBabel support by introducing a new molify/openbabel2x.py module (with optional-import pattern and functions openbabel2ase/ase2openbabel), add integration analysis and docs (OPENBABEL_INTEGRATION.md and docs/source/openbabel_integration.md + notebook example), update pyproject.toml to include openbabel optional-dependency, add tests/fixtures for MOL2/SDF round-trips, and annotate molify/init.py with the enhancement note.

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