Export core function to identify isotopes #52
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- Export the core functionality to find isotopes among a grouped set of features (aka pseudo spectrum). Issue sneumann#51.
sneumann
approved these changes
Mar 21, 2020
| @@ -76,13 +76,13 @@ annotateGrp <- function(ipeak, imz, rules, mzabs, devppm, isotopes, quasimolion, | |||
| return(NULL); | |||
| }; | |||
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| #Entferne Hypothesen, welche gegen OID-Score&Kausalität verstossen! | |||
| #Entferne Hypothesen, welche gegen OID-Score&Kausalitaet verstossen! | |||
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Bonus points for translating german comments ...
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:) I leave that to you :) I just removed to german characters because devtools::document() failed crying for non-UTF8 encoding.
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looks good to me. I'd like to try merge in chronological order |
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This PR exports the first function to identify isotopes which is used by the
findIsotopesfunction. Currently no post-processing is performed. Also, there is a second methodfindIsotopesWithValidationthat uses a different code to determine isotopes - it might be eventually better to export that one too.