Generate resonance structures before checking molecule isomorphism #87
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In converter, generate resionance structures of copies of mol1 and mol2 by making them RMG:Species objects, then check isomorphism
instead of isIsomorphic()
Codecov Report
@@ Coverage Diff @@
## master #87 +/- ##
==========================================
+ Coverage 40.86% 40.87% +<.01%
==========================================
Files 22 22
Lines 4965 4969 +4
Branches 1285 1284 -1
==========================================
+ Hits 2029 2031 +2
+ Misses 2609 2607 -2
- Partials 327 331 +4
Continue to review full report at Codecov.
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Codecov Report
@@ Coverage Diff @@
## master #87 +/- ##
==========================================
+ Coverage 40.86% 40.87% +<.01%
==========================================
Files 22 22
Lines 4965 4969 +4
Branches 1285 1284 -1
==========================================
+ Hits 2029 2031 +2
+ Misses 2609 2607 -2
- Partials 327 331 +4
Continue to review full report at Codecov.
|
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Added to converter. Also first copy the molecule not to change original atom order.