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Sign upadded unit test for get.exact.mass and get.natural.mass #86
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schymane
added some commits
Nov 10, 2018
rajarshi
merged commit f4fa4f2
into
CDK-R:master
Nov 10, 2018
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schymane commentedNov 10, 2018
First commit was me updating my fork and nothing should have changed.
Second commit adds unit tests for several cases. get.exact.mass appears to behave as expected, get.natural.mass fails for deuterium (currently commented out). Need to clarify behaviour here and also update documentation to get correct chemical terms once agreed.