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#654 IsotopeFactory convenience methods for getting lists of isotopes

Accepted
closed
nobody
cdk-1.4.x
5
2013-08-02
2013-08-02
Egon Willighagen
No

Earlier this week there was a question on the CHMINF-L mailing list on how to get all isotopes with exact masses in a certain range. I hacked up a code example in Bioclipse, using the CDK:

http://chem-bla-ics.blogspot.nl/2013/07/writing-cdk-code-in-bioclipse.html

But the code is quite verbose. So, I propose two additional methods for the IsotopeFactory:

  1. get all known isotopes, so that we do not have to iterate over all element symbols
  2. just implement the use case

New code; one review should be enough, but I prefer two.

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Discussion

  • John May
    John May
    2013-08-02

    • status: open --> closed
    • Group: Needs_Review --> Accepted
     
  • John May
    John May
    2013-08-02

    Applied and pushed.