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Ilrmsd onechain clarified #922

Merged
merged 24 commits into from
Aug 27, 2024
Merged

Ilrmsd onechain clarified #922

merged 24 commits into from
Aug 27, 2024

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mgiulini
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@mgiulini mgiulini commented Jul 3, 2024

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Closes #920 by retrieving the chains in ilrmsdmatrix and stopping the execution if no contacts have been retrieved.

this changes also the caprieval module, in which now the function check_chains is externalised in the libalign library. Additionally, this closes #973 by setting ligand_chains to an empty list by default.

@mgiulini mgiulini self-assigned this Jul 3, 2024
@mgiulini mgiulini added enhancement Enhancing an existing feature of adding a new one m|ilrmsdmatrix interface-ligand RMSD matrix calculation module labels Jul 3, 2024
@mgiulini mgiulini requested a review from VGPReys July 4, 2024 07:04
@mgiulini mgiulini marked this pull request as ready for review August 13, 2024 09:57
rvhonorato
rvhonorato previously approved these changes Aug 13, 2024
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lgtm

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amjjbonvin
amjjbonvin previously approved these changes Aug 13, 2024
@mgiulini mgiulini dismissed stale reviews from amjjbonvin and rvhonorato via 86013e4 August 13, 2024 13:37
rvhonorato
rvhonorato previously approved these changes Aug 13, 2024
VGPReys
VGPReys previously approved these changes Aug 23, 2024
Co-authored-by: Victor Reys <132575181+VGPReys@users.noreply.github.com>
@mgiulini mgiulini dismissed stale reviews from VGPReys and rvhonorato via 645e393 August 23, 2024 14:21
rvhonorato
rvhonorato previously approved these changes Aug 26, 2024
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Added a few #TODO markers so w ecan handle it before the release and you don't have to worry about it now 🙂

The mocked previous_io needs to use self.path to avoid contamination - see 9226d14, but good as is - we can make it proper later.

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VGPReys
VGPReys previously approved these changes Aug 26, 2024
@mgiulini mgiulini dismissed stale reviews from VGPReys and rvhonorato via 4834144 August 26, 2024 09:57
mgiulini and others added 7 commits August 26, 2024 11:57
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
Co-authored-by: Rodrigo Vargas Honorato <rvhonorato@gmail.com>
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🚀

@mgiulini mgiulini merged commit 518ce43 into main Aug 27, 2024
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@mgiulini mgiulini deleted the ilrmsd_onechain_clarified branch August 27, 2024 07:32
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enhancement Enhancing an existing feature of adding a new one m|ilrmsdmatrix interface-ligand RMSD matrix calculation module
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