Error with formula2mass()

Issue #71 resolved
Barry Grant created an issue

formula2mass("C5 H6 N O3") Error in formula2mass("C5 H6 N O3") : Please specify a formula on the form: 'C3 H5 N O1'

This is the example in the corresponding Rd file and gives an error with R CMD check also

Comments (3)

  1. Lars Skjærven

    uh?

    > library(devtools)                                                                                               
    > load_all("workspace/bio3d/ver_devel/bio3d")                                                                     
    Loading bio3d                                                                                                     
    > formula2mass("C5 H6 N O3")                                                                                      
    [1] 128.108
    

    no errors in my R CMD check...

  2. Barry Grant reporter

    I am making myself dizzy switching and merging between branches. I see the error on the feature-cna branch which I thought had master merged into it recently but I may of got it wrong - I still know just enough git to be dangerous!

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