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.
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.