Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit
Other
198 stars 37 forks source link

Align to best match in OPM #117

Closed stefdoerr closed 1 year ago

stefdoerr commented 1 year ago

Performs sequence alignment to all proteins in the OPM to find the best match and then uses TM-Align to align the structures on the sequence-matching residues.

codecov[bot] commented 1 year ago

Codecov Report

Base: 71.99% // Head: 71.14% // Decreases project coverage by -0.85% :warning:

Coverage data is based on head (c1f2fe2) compared to base (48cd786). Patch coverage: 31.93% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #117 +/- ## ========================================== - Coverage 71.99% 71.14% -0.86% ========================================== Files 60 61 +1 Lines 11703 11889 +186 ========================================== + Hits 8426 8458 +32 - Misses 3277 3431 +154 ``` | [Impacted Files](https://codecov.io/gh/Acellera/moleculekit/pull/117?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera) | Coverage Δ | | |---|---|---| | [moleculekit/opm.py](https://codecov.io/gh/Acellera/moleculekit/pull/117/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera#diff-bW9sZWN1bGVraXQvb3BtLnB5) | `14.37% <14.37%> (ø)` | | | [moleculekit/util.py](https://codecov.io/gh/Acellera/moleculekit/pull/117/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera#diff-bW9sZWN1bGVraXQvdXRpbC5weQ==) | `60.80% <26.98%> (-3.06%)` | :arrow_down: | | [moleculekit/tools/sequencestructuralalignment.py](https://codecov.io/gh/Acellera/moleculekit/pull/117/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera#diff-bW9sZWN1bGVraXQvdG9vbHMvc2VxdWVuY2VzdHJ1Y3R1cmFsYWxpZ25tZW50LnB5) | `89.14% <95.65%> (+0.25%)` | :arrow_up: | | [moleculekit/home.py](https://codecov.io/gh/Acellera/moleculekit/pull/117/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera#diff-bW9sZWN1bGVraXQvaG9tZS5weQ==) | `75.00% <100.00%> (ø)` | | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera)

:umbrella: View full report at Codecov.
:loudspeaker: Do you have feedback about the report comment? Let us know in this issue.