uw-ipd / tmol

TMol
Apache License 2.0
30 stars 3 forks source link

Fix error in name3 of patched residues #271

Closed fdimaio closed 1 year ago

fdimaio commented 1 year ago

Minor bug where name3 was getting overwritten in patching process.

codecov[bot] commented 1 year ago

Codecov Report

Patch and project coverage have no change.

Comparison is base (5da50a6) 95.03% compared to head (fca430c) 95.03%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #271 +/- ## ======================================= Coverage 95.03% 95.03% ======================================= Files 335 335 Lines 21107 21107 ======================================= Hits 20058 20058 Misses 1049 1049 ``` | [Flag](https://app.codecov.io/gh/uw-ipd/tmol/pull/271/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | Coverage Δ | | |---|---|---| | [_shrug_Testing_CPU](https://app.codecov.io/gh/uw-ipd/tmol/pull/271/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | `89.79% <ø> (ø)` | | | [_shrug_Testing_CPU_w_o_jit](https://app.codecov.io/gh/uw-ipd/tmol/pull/271/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | `91.66% <ø> (ø)` | | | [_shrug_Testing_CUDA](https://app.codecov.io/gh/uw-ipd/tmol/pull/271/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | `92.31% <ø> (ø)` | | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#carryforward-flags-in-the-pull-request-comment) to find out more. | [Files Changed](https://app.codecov.io/gh/uw-ipd/tmol/pull/271?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | Coverage Δ | | |---|---|---| | [tmol/chemical/patched\_chemdb.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/271?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9jaGVtaWNhbC9wYXRjaGVkX2NoZW1kYi5weQ==) | `94.73% <ø> (ø)` | |

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