Improved isotope support in converter and translator modules#1453
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Improved isotope support in converter and translator modules#1453
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There were previously no tests for this conversion process.
This fixes identifier parsing for isotopic molecules
mliu49
added
Status: Ready for Review
Codecov Report
@@ Coverage Diff @@
## master #1453 +/- ##
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- Coverage 40.81% 40.8% -0.01%
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Files 179 179
Lines 30889 30895 +6
Branches 6291 6293 +2
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Hits 12608 12608
- Misses 17399 17405 +6
Partials 882 882
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goldmanm
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Aug 19, 2018
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goldmanm
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Excellent PR!
It doesn't cover SMILES conversion, but I will tackle this in another PR. Thanks for the excellent improvement.
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Motivation or Problem
Previously, we couldn't generate identifiers for isotopic molecules because the isotopes would be lost on conversion to an RDKit or OpenBabel molecule.
Description of Changes
Properly transfer isotope information when converting to and from RDKit and OpenBabel molecules. Also add a few unit tests.
Testing
Check that Travis tests pass. Manually test some other molecules of interest.