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Allowing multiple solutions to be returned in order to use weights for RMSD/overlap #325

Merged
merged 9 commits into from
Aug 19, 2023
Merged

Allowing multiple solutions to be returned in order to use weights for RMSD/overlap #325

merged 9 commits into from
Aug 19, 2023

Commits on Jul 1, 2023

  1. Using Bond class and Bond to help organise the recursive function

    @bieniekmateusz
    bieniekmateusz committed Jul 1, 2023
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Commits on Jul 2, 2023

  1. Using the clue that the coordinates are perfectly overlapped.

    @bieniekmateusz
    bieniekmateusz committed Jul 2, 2023
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  2. Leaving the merging that relies on hashing.

    @bieniekmateusz
    bieniekmateusz committed Jul 2, 2023
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Commits on Jul 23, 2023

  1. _overlay now returns a list of solutions if they are different (ie no… 

    … exact same atoms were traversed) - adjusted.
    @bieniekmateusz
    bieniekmateusz committed Jul 23, 2023
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Commits on Aug 13, 2023

  1. Full example with tests towards the first solution for the protein-be… 

    …nchmark dataset.
    @bieniekmateusz
    bieniekmateusz committed Aug 13, 2023
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  2. Building and setup

    @bieniekmateusz
    bieniekmateusz committed Aug 13, 2023
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  3. Allowing to avoid numpy.

    @bieniekmateusz
    bieniekmateusz committed Aug 13, 2023
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  4. Newer numpys accepted.

    @bieniekmateusz
    bieniekmateusz committed Aug 13, 2023
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  5. Building and setup

    @bieniekmateusz
    bieniekmateusz committed Aug 13, 2023
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