Closed nateharms closed 4 years ago
Merging #48 into master will decrease coverage by
0.04%
. The diff coverage is86.66%
.
@@ Coverage Diff @@
## master #48 +/- ##
=========================================
- Coverage 63.25% 63.2% -0.05%
=========================================
Files 27 27
Lines 4654 4626 -28
=========================================
- Hits 2944 2924 -20
+ Misses 1710 1702 -8
Impacted Files | Coverage Δ | |
---|---|---|
autotst/speciesTest.py | 98.75% <100%> (ø) |
:arrow_up: |
autotst/reaction.py | 79.87% <86.44%> (+0.47%) |
:arrow_up: |
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Addressing #47
There were some issues before when AutoTST would fail to match reactions to proper reaction families. This was the case when some reactions involved species with resonance structures attempted to match the wrong resonance structure to the proper reaction family. We got around this by iterating through all combinations of reactants and products to find a matching reaction. If multiple are found, the user will be provided with a warning.