Allow nonisomorphic 2d #91
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Sometimes we don't read the 2D graph correctly (e.g., for birads) This option allows ARC to optimize the most stable conformer even if no conformer was found to be isomorphic to the 2D graph representation of the species.
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Codecov Report
@@ Coverage Diff @@
## master #91 +/- ##
==========================================
+ Coverage 41.29% 41.29% +<.01%
==========================================
Files 22 22
Lines 5008 5017 +9
Branches 1294 1296 +2
==========================================
+ Hits 2068 2072 +4
- Misses 2610 2612 +2
- Partials 330 333 +3
Continue to review full report at Codecov.
|
Codecov Report
@@ Coverage Diff @@
## master #91 +/- ##
==========================================
- Coverage 41.29% 41.28% -0.02%
==========================================
Files 22 22
Lines 5008 5019 +11
Branches 1294 1297 +3
==========================================
+ Hits 2068 2072 +4
- Misses 2610 2613 +3
- Partials 330 334 +4
Continue to review full report at Codecov.
|
Also report when the conformer failed (xyz could be None)
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Sometimes we don't read the 2D graph correctly (e.g., for birads)
This option allows ARC to optimize the most stable conformer even if no
conformer was found to be isomorphic to the 2D graph representation of
the species.