Resolves bugs in writing cif file and parity similarity calculation #28
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This fixes the error in generating inchikey while inchi is missing
SMARTS with dative bondtype fails to find substructures, hence dative bond types are changed to zero
to check if the segmentation fault in githubworkflow is due to this
Update the project's dependencies and package management to use Poetry instead of pip. This includes installing Poetry and running `poetry install --with tests` to install the project dependencies. Remove the installation of `rdkit==2023.09.6` and `pre-commit`.
Update the pre-commit hooks to use the Ruff pre-commit hook repository and remove the black and flake8 hooks. Also, add the rST Formatter hook from the rstfmt repository.
Update the tests.yml file to use Poetry for the pre-commit and pytest commands. This ensures that the project's dependencies are installed correctly and that the pre-commit hooks are run using Poetry. The changes include replacing "pre-commit install" with "poetry run pre-commit install" and "pytest --cov=pdbeccdutils" with "poetry run pytest --cov=pdbeccdutils".
Add the installation of the pre-commit package in the tests.yml file to ensure that pre-commit hooks are run during the testing process. This will help catch and fix any code style or formatting issues before committing the changes.
added 18 commits
October 25, 2024 15:50
sreenathnair
approved these changes
Oct 30, 2024
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