Improved isotope support in converter and translator modules #1453
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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.