Change hydrogen on hydrogen mapping default to True #69
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #69 +/- ##
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+ Coverage 96.60% 97.24% +0.64%
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Files 13 13
Lines 618 618
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+ Hits 597 601 +4
+ Misses 21 17 -4 ☔ View full report in Codecov by Sentry. 🚨 Try these New Features:
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Following the review of the default filters in #59, this PR changes the default value for
map_hydrogens_on_hydrogens_onlytoTruethis should have no change on the performance when using the hybrid topology protocol from OpenFE as these mappings were removed silently as they involve bond constraints.