Mercurial > repos > recetox > ramclustr_define_experiment
annotate ramclustr_define_experiment_wrapper.py @ 3:049285068dad draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4a1bc7cba9745fd26e039b1629d4c9d9588ff5c0
author | recetox |
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date | Thu, 22 Jun 2023 11:45:32 +0000 |
parents | 42c2a25ff197 |
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42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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1 import argparse |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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2 import csv |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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3 import sys |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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4 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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5 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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6 ARGUMENTS = { |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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7 "Experiment": {"help": "Experiment name, no spaces.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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8 "Species": {"help": "Genus species from which samples are derived.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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9 "Sample": {"help": "Type of sample (e.g., serum, leaf).", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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10 "Contributer": {"help": "Your or your PI's name.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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11 "platform": {"help": "Either GC-MS or LC-MS.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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12 "chrominst": {"help": "Model of LC/GC instrument.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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13 "msinst": {"help": "Model of MS instrument.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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14 "column": {"help": "Column description.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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15 "InletTemp": {"help": "Temperature of inlet.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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16 "TransferTemp": {"help": "Temperature of GC to MS transfer line.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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17 "mstype": {"help": "Type of mass spectrometer (one of QQQ, TOF, QTOF, Orbi, Q).", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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18 "msmode": {"help": "Positive or negative ion mode.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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19 "ionization": {"help": "Ionization (EI, AP, or CI).", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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20 "msscanrange": {"help": "Scan range used for acquisition.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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21 "scantime": {"help": "Time for each full scan spectrum (e.g. 0.2 seconds).", "type": float}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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22 "deriv": {"help": "Derivitization (TMS, TBDMS, or None).", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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23 "MSlevs": {"help": "Number of levels of energy acquired - 1 typically.", "type": float}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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24 "solvA": {"help": "Solvent A composition.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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25 "solvB": {"help": "Solvent B composition.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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26 "CE1": {"help": "Collision energy of acquisition of MS data.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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27 "CE2": {"help": "Collision energy of acquisition for MSe/idMSMS data (when applicable).", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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28 "colgas": {"help": "Gas used for collisional dissociation.", "type": str}, |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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29 "conevol": {"help": "Cone voltage used for acquisition.", "type": str} |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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30 } |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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31 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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32 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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33 def get_value(args, value, fill=True): |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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34 if fill: |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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35 return args[value] |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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36 return "fill" |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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37 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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38 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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39 def write_gcms(csv_writer, args, fill=True): |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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40 csv_writer.writerow(["", "", ""]) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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41 csv_writer.writerow(["GC-MS", "", ""]) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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42 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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43 gcms = ["chrominst", "msinst", "column", "InletTemp", "TransferTemp", "mstype", "msmode", "ionization", |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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44 "msscanrange", "scantime", "deriv", "MSlevs"] |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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45 for arg in gcms: |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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46 csv_writer.writerow([arg, get_value(args, arg, fill=fill), ARGUMENTS[arg]["help"]]) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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47 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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48 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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49 def write_lcms(csv_writer, args, fill=True): |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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50 csv_writer.writerow(["", "", ""]) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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51 csv_writer.writerow(["LC-MS", "", ""]) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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52 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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53 lcms = ["chrominst", "msinst", "column", "solvA", "solvB", "CE1", "CE2", "mstype", "msmode", "ionization", "colgas", |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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54 "msscanrange", "conevol", "MSlevs"] |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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55 for arg in lcms: |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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56 csv_writer.writerow([arg, get_value(args, arg, fill=fill), ARGUMENTS[arg]["help"]]) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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57 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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58 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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59 def main(argv): |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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60 parser = argparse.ArgumentParser(description="RAMClustR define experiment.") |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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61 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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62 for arg in ARGUMENTS.keys(): |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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63 parser.add_argument(f"--{arg}", type=ARGUMENTS[arg]["type"], help=ARGUMENTS[arg]["help"]) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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64 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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65 parser.add_argument("--output_file", type=str, help="Path to output csv file.") |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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66 args = vars(parser.parse_args()) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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67 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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68 with open(args["output_file"], "w") as csvfile: |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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69 csv_writer = csv.writer(csvfile, delimiter=',') |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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70 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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71 csv_writer.writerow(["parameter", "Value", "Description"]) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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72 csv_writer.writerow(["", "", ""]) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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73 csv_writer.writerow(["Experimental Design", "", ""]) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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74 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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75 general = ["Experiment", "Species", "Sample", "Contributer", "platform"] |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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76 for arg in general: |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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77 csv_writer.writerow([arg, args[arg], ARGUMENTS[arg]["help"]]) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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78 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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79 if args["platform"] == "GC-MS": |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
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80 write_gcms(csv_writer, args) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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changeset
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81 write_lcms(csv_writer, args, fill=False) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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changeset
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82 elif args["platform"] == "LC-MS": |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
parents:
diff
changeset
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83 write_gcms(csv_writer, args, fill=False) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
parents:
diff
changeset
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84 write_lcms(csv_writer, args) |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
parents:
diff
changeset
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85 else: |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
parents:
diff
changeset
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86 raise ValueError("Platform value incorrect, choose either GC-MS or LC-MS.") |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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changeset
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87 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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88 |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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changeset
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89 if __name__ == "__main__": |
42c2a25ff197
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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diff
changeset
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90 main(argv=sys.argv[1:]) |