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volkamerlab / opencadd

A Python library for structural cheminformatics
https://opencadd.readthedocs.io
MIT License
89 stars 18 forks source link

MmLigner fix #91

Closed pipaj97 closed 2 years ago

pipaj97 commented 2 years ago

Description

MMLigner does not find significant alignments, if the structures are too different. This results in an UnboundLocalError. In this case, the RMSD and coverage will be set to 0 and it is printed, that the method did not found an alignment. Updated the documentation on installing for the workaround with updated MMLigner. This workaround is already used in the CI. This should fix the issue #71.

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codecov-commenter commented 2 years ago

Codecov Report

Merging #91 (229a287) into master (4fcf090) will decrease coverage by 0.09%. The diff coverage is 53.33%.

dominiquesydow commented 2 years ago

Hi @pipaj97, I am wondering if one should set the values to something like -1 instead of 0 to indicate that these are dummy values.

I am requesting @corey-taylor as a reviewer for this PR so that decisions are streamlined between the two of you.