Bring documentation up to date, refactor Python package#99
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I think this is all great, particularly considering how many more options we have on the algorithm now. I like that we can use the docstrings from the My only major concern is the loss of functionality that was in |
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@colemathis It should be straightforward(-ish) to add a new
EDIT: After reading a bit about implementing asynchronous timeouts with |
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Changes look good, will open a new issue about graceful exit/timeout.
Resolves #66.
README.mdis specifically for the GitHub repository,README-crate.mdis for crates.io, andpython/README.mdis for PyPI.assembly_theory/topython/to avoidImportErrors and general confusion.src/python.rs(functions, modules, signatures, errors, documentation, etc.). This will save us a lot of redundant maintenance. In particular, the docstrings for the#[pyfunction]functions insrc/python.rsnow double as Python documentation with Python usage examples, eliminating the need to duplicate that documentation in the PyPI README or a future Sphinx/ReadTheDocs solution. However, it comes at the cost of removing RDKit preprocessing (not a big deal, since RDKit can always be used separately at minimal user burden) and timeout interrupts (again, won't be a big deal when our assembly index calculations get fast enough).pyproject.tomldynamically load fields fromCargo.tomlwhen possible.