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Add species alias #714
Add species alias #714
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The addition of findIsomers
makes sense to me.
I don't see much of a direct use case for addSpeciesAlias
, but I can imagine ways of using it if you had some extra data in your input file, e.g. the SMILES corresponding to each species, so adding some underlying infrastructure for this kind of feature seems fine.
Sometimes I find large molecules with non-intuitive species names, and keep having to remind myself what they actually are. Those names are also not consistent among groups; as |
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Codecov Report
@@ Coverage Diff @@
## master #714 +/- ##
==========================================
+ Coverage 70.85% 70.86% +0.01%
==========================================
Files 374 374
Lines 43668 43683 +15
==========================================
+ Hits 30939 30954 +15
Misses 12729 12729
Continue to review full report at Codecov.
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This PR adds utility functions that facilitate selection of species and isomers. Functions are defined in the C++ layer and broken out using the Cython interface.
Changes proposed in this pull request:
add_species_alias
allows for alternate species names/shorthandsfind_isomers
returns a list of isomers for a given compositionUsage:
PS: the implementation of
findIsomers
is analogous to #635; this PR explicitly does not address the overloading ofspeciesIndex
(which could be simplified based on this PR).