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Missing simple repeated molecule combination function #100

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ajkerr0 opened this issue Mar 2, 2017 · 0 comments
Closed

Missing simple repeated molecule combination function #100

ajkerr0 opened this issue Mar 2, 2017 · 0 comments

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@ajkerr0
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ajkerr0 commented Mar 2, 2017

For repeated combination of molecules, there needs to be a simple function to call that takes the base molecule, list of indices, and list of attachments (indexed the same as the previous list). It would be nice to not have to build Calculation objects all the time to do this. Ideally this new function would be implemented in kappa.Calculation. We have a few choices:

  1. alter _combine function to take single arguments or lists of arguments
  2. write a new function that calls _combine repeatedly
  3. some other way I forgot.
@ajkerr0 ajkerr0 closed this as completed in 739803e Mar 2, 2017
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