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Preserve multiplicity throughout Species representations #99

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merged 8 commits into from
Mar 20, 2019

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@alongd alongd commented Mar 20, 2019

When an xyz guess is given for a species, the .mol and .mol_list attributes are updated accordingly to match atom order. However, currently the multiplicity is guessed by openbable, and it might not be the same as the multiplicity given via the 2D graph representation.

A similar issue occurs when testing for isomorphism after generating conformers.

This PR makes sure the species multiplicity is consistent throughout its representations.

@alongd alongd changed the title Preserve multiplicity is Species Preserve multiplicity throughout Species representations Mar 20, 2019
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codecov bot commented Mar 20, 2019

Codecov Report

Merging #99 into master will increase coverage by 0.07%.
The diff coverage is 52.17%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #99      +/-   ##
==========================================
+ Coverage   41.19%   41.27%   +0.07%     
==========================================
  Files          22       22              
  Lines        5042     5098      +56     
  Branches     1303     1324      +21     
==========================================
+ Hits         2077     2104      +27     
- Misses       2634     2655      +21     
- Partials      331      339       +8
Impacted Files Coverage Δ
arc/species/species.py 58.56% <100%> (+0.11%) ⬆️
arc/scheduler.py 20.05% <20%> (-0.1%) ⬇️
arc/species/converter.py 75.22% <50%> (-6.24%) ⬇️
arc/rmgdb.py 73.33% <66.66%> (-0.64%) ⬇️
arc/processor.py 58.62% <75%> (+0.39%) ⬆️
arc/reaction.py 42.12% <0%> (ø) ⬆️

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@alongd alongd merged commit 11b68e8 into master Mar 20, 2019
@alongd alongd deleted the multiplicity branch March 20, 2019 16:44
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