stephenmcd

import math
import multiprocessing
import random
import sys
import time


def merge(*args):
    # Support explicit left/right args, as well as a two-item
    # tuple which works more cleanly with multiprocessing.

atc3

# BUILD THERMO XCALIBUR INCLUSION LIST

# returns inclusion list dataframe
build_inclusion_list <- function(
  input,                        # dataframe, with columns: 
                                # `Raw file`, `Modified sequence`, `Retention time`, `Charge`
  file='inclusion_list.csv',    # output file
  rt_width=3,                   # width, in minutes, of the RT window on either side
  mz_decimals=5,                # number of decimals to round m/z to
  rt_decimals=1,                # number of decimals to round RT to