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Combined PR #133 and PR #109 (superseeds #147) #149
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ProDy functions are defined in utils/prodyutils.py. The script mk_prepare_receptor.py has been updated with a `--macromol` option to specify PDB or mmCIF files.
diogomart
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Improvements to the code without necessarily adding features
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Aug 9, 2024
psharma-sr
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Aug 9, 2024
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Original description from @psharma-sr copied from #147
As a part of the effort to make Meeko easier to use and more readable, in addition to the following PR-specific changes, there are a lot of formatting changes
PR #133 :
PR #109 :
Original PR #147 was closed because we reverted a commit and then regretted it. The revert (thanks @psharma-sr) was to try a new merge commit that included the allow_A macrocycle feature (#106), but this was a bad idea because git revert didn't work as I expected from a merge commit, and adding back the allow_A stuff is trivial compared to the merge conflicts that were resolved in 3f574a3. The best is to merge 3f574a3 onto develop, and for that I'll close this PR and open a new one from it. Sorry for the confusion.