Recal: Fixing the Recal function bug #56
Merged
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This PR deals with fixing the Recal function bugs and covers multiple issues.
processKnown
function:type
(A molecule type of the annotation),multiplier
(The multiplier for the num column) andelement_mass
(The mass of the group used for correction), as well as the originaltype
argument was renamed totype_col
(The column name to store the type of compound).type_col
column is now computed using the multiplier (1 for O, 2 for H):step_result[[type_col]] <- step_result[[type_col]] + step_result[[num_col]]*multiplier
form
column was not working, so it was corrected as follows:step_result <- step_result[-remove_indices]
. Now only `[-remove_indices] is used instead of original [-remove_indices, ]processKnown
function is now used also ifcols == 3
, not onlycols == 2
Accompanying test and test data to replicate the bug are also included.
Related issues: