Mmligner improvements #143
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dominiquesydow
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module-structure-superposition
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Hi @pipaj97, thanks for opening this PR, which seems to fix a bug in the MMLigner superposition. Is there any reason why it is marked as draft and not under review to be merged? |
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@pipaj97 is this PR still active? should it be reviewed and merged? Or closed? |
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Description
MMLigner is able to compute multiple significant structural alignments and will output the scores for all of them.
In the current version, we go through the result data and will end up, using the last alignment.
But the ordering is from lower ivalue (good) to higher ivalue (bad).
This means, we take the worst alignment, that MMLigner outputs.
With this change, we will only read the first alignment.
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Notable points that this PR has either accomplished or will accomplish.
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