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Minimum mass for hydrogen guess in HydrogenBondAnalysis #2516
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couple silly questions
Codecov Report
@@ Coverage Diff @@
## develop #2516 +/- ##
===========================================
+ Coverage 90.25% 90.33% +0.08%
===========================================
Files 169 170 +1
Lines 23210 23146 -64
Branches 3008 2989 -19
===========================================
- Hits 20948 20909 -39
+ Misses 1655 1634 -21
+ Partials 607 603 -4
Continue to review full report at Codecov.
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Couple of test suggestions.
Fixes #2472
Changes made in this Pull Request:
min_mass
parameter (set to0.9
by default) toguess_hydrogens
inHydrogenBondAnalysis
When the mass can't be guessed it is usually set to
0.0
. This could lead to an erroneous identification of hydrogen atoms.PR Checklist