Mercurial > repos > galaxyp > openms_masscalculator
annotate readme.md @ 5:7db481946a90 draft
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 58476cadaaf10b494317a604ad81d41c2d15f29b
author | galaxyp |
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date | Mon, 12 Feb 2018 12:57:41 -0500 |
parents | d505219f3f15 |
children | 268254ac7f5f |
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ca71813dee8a
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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1 Galaxy wrapper for OpenMS |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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2 ========================= |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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3 |
ca71813dee8a
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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4 OpenMS is an open-source software C++ library for LC/MS data management and analyses. |
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5 It offers an infrastructure for the rapid development of mass spectrometry related software. |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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6 OpenMS is free software available under the three clause BSD license and runs under Windows, MacOSX and Linux. |
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7 |
ca71813dee8a
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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8 More informations are available at: |
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9 |
ca71813dee8a
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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10 * https://github.com/OpenMS/OpenMS |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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11 * http://open-ms.sourceforge.net |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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12 |
ca71813dee8a
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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13 |
ca71813dee8a
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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14 Generating OpenMS wrappers |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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15 ========================== |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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16 |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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17 * install OpenMS (you can do this automatically through Conda) |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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18 * create a folder called CTD |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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19 * if you installed openms as a binary in a specific directory, execute the following command in the `openms/bin` directory: |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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20 |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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21 ```bash |
ca71813dee8a
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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22 for binary in `ls`; do ./$binary -write_ctd /PATH/TO/YOUR/CTD; done; |
ca71813dee8a
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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23 ``` |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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24 |
1
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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25 * if there is no binary release (e.g. as with version 2.2), download and unpack the Conda package, find the `bin` folder and create a list of the tools as follow: |
7d95120eee87
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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26 |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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27 ```bash |
7d95120eee87
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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28 ls >> tools.txt |
7d95120eee87
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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29 ``` |
7d95120eee87
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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30 |
7d95120eee87
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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31 * search for the `bin` folder of your conda environment containing OpenMS and do: |
7d95120eee87
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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32 |
7d95120eee87
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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33 ```bash |
7d95120eee87
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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34 while read p; do |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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35 ./PATH/TO/BIN/$p -write_ctd /PATH/TO/YOUR/CTD; |
7d95120eee87
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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36 done <tools.txt |
7d95120eee87
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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37 ``` |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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38 |
7d95120eee87
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 9a14ed1f2d3c9abdfb080251b3419dd9e0c52a14
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39 * You should have all CTD files now. `MetaProSIP.ctd` includes a not supported character: To use it, search for `²` and replace it (e.g. with `^2`). |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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40 |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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41 * clone or install CTDopts |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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42 |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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43 ```bash |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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44 git clone https://github.com/genericworkflownodes/CTDopts |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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45 ``` |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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46 |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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47 * add CTDopts to your `$PYTHONPATH` |
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48 |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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49 ```bash |
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50 export PYTHONPATH=/home/user/CTDopts/ |
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51 ``` |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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52 |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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53 * clone or install CTD2Galaxy |
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54 |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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55 ```bash |
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56 git clone https://github.com/WorkflowConversion/CTDConverter.git |
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57 ``` |
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58 |
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59 * If you have CTDopts and CTDConverter installed you are ready to generate Galaxy Tools from CTD definitions. Change the following command according to your needs, especially the `/PATH/TO` parts. The default files are provided in this repository. You might have to install `libxslt` and `lxml` to run it. Further information can be found on the CTDConverter page. |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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60 |
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61 ```bash |
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62 python convert.py galaxy \ |
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63 -i /PATH/TO/YOUR/CTD/*.ctd \ |
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64 -o ./PATH/TO/YOUR/WRAPPERS/ -t tool.conf \ |
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65 -d datatypes_conf.xml -g openms \ |
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66 -b version log debug test no_progress threads \ |
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67 in_type executable myrimatch_executable \ |
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68 fido_executable fidocp_executable \ |
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69 omssa_executable pepnovo_e xecutable \ |
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70 xtandem_executable param_model_directory \ |
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71 java_executable java_memory java_permgen \ |
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72 r_executable rt_concat_trafo_out param_id_pool \ |
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73 -f /PATH/TO/filetypes.txt -m /PATH/TO/macros.xml \ |
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74 -s PATH/TO/tools_blacklist.txt |
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75 ``` |
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76 |
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77 |
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78 * As last step you need to change manually the binary names of all external binaries you want to use in OpenMS. Some of these tools might already be deprecated and the files might not exist: |
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79 |
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80 ``` |
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81 sed -i '13 a\-fido_executable Fido' wrappers/FidoAdapter.xml |
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82 sed -i '13 a\-fidocp_executable FidoChooseParameters' wrappers/FidoAdapter.xml |
0
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83 sed -i '13 a\-myrimatch_executable myrimatch' wrappers/MyriMatchAdapter.xml |
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84 sed -i '13 a\-omssa_executable omssa' wrappers/OMSSAAdapter.xml |
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85 sed -i '13 a\-xtandem_executable xtandem' wrappers/XTandemAdapter.xml |
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86 ``` |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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87 |
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88 * For some tools, additional work has to be done. In `MSGFPlusAdapter.xml` the following is needed in the command section at the beginning (check your file to know what to copy where): |
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89 |
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90 ``` |
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91 <command><![CDATA[ |
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92 |
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93 ## check input file type |
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94 #set $in_type = $param_in.ext |
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95 |
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96 ## create the symlinks to set the proper file extension, since msgf uses them to choose how to handle the input files |
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97 ln -s '$param_in' 'param_in.${in_type}' && |
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98 ln -s '$param_database' param_database.fasta && |
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99 ## find location of the MSGFPlus.jar file of the msgf_plus conda package |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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100 MSGF_JAR=\$(msgf_plus -get_jar_path) && |
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101 |
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102 MSGFPlusAdapter |
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103 -executable \$MSGF_JAR |
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104 #if $param_in: |
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105 -in 'param_in.${in_type}' |
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106 #end if |
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107 #if $param_out: |
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108 -out $param_out |
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109 #end if |
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110 #if $param_mzid_out: |
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111 -mzid_out $param_mzid_out |
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112 #end if |
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113 #if $param_database: |
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114 -database param_database.fasta |
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115 #end if |
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116 |
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117 [...] |
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118 ]]> |
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119 ``` |
4
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120 |
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121 * In Xtandem Converter and probably in others: |
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122 |
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123 ``` |
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124 #if str($param_missed_cleavages) != '': |
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125 ``` |
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126 This is because integers needs to be compared as string otherwise `0` becomes `false`. |
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127 |
2
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128 * In `MetaProSIP.xml` add `R` as a requirement: |
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129 |
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130 ``` |
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131 <expand macro="requirements"> |
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132 <requirement type="package" version="3.3.1">r-base</requirement> |
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133 </expand> |
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134 ``` |
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135 |
1
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136 * In `IDFileConverter.xml` the following is needed in the command section at the beginning (check your file to know what to copy where): |
0
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137 |
1
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138 ``` |
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139 <command><![CDATA[ |
0
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140 |
1
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141 ## check input file type |
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142 #set $in_type = $param_in.ext |
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143 |
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144 ## create the symlinks to set the proper file extension, since IDFileConverter uses them to choose how to handle the input files |
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145 ln -s '$param_in' 'param_in.${in_type}' && |
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146 |
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147 IDFileConverter |
0
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148 |
1
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149 #if $param_in: |
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150 -in 'param_in.${in_type}' |
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151 #end if |
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152 |
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153 [...] |
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154 ]]> |
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155 ``` |
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156 |
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157 * In `IDFileConverter.xml` and `FileConverter.xml` add `auto_format="true"` to the output, e.g.: |
0
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158 |
1
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159 - `<data name="param_out" auto_format="true"/>` |
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160 - `<data name="param_out" metadata_source="param_in" auto_format="true"/>` |
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161 |
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162 * To add an example test case to `DecoyDatabase.xml` add the following after the output section. If standard settings change you might have to adjust the options and/or the test files. |
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163 |
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164 ``` |
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165 <tests> |
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166 <test> |
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167 <param name="param_in" value="DecoyDatabase_input.fasta"/> |
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168 <output name="param_out" file="DecoyDatabase_output.fasta"/> |
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169 </test> |
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170 </tests> |
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171 ``` |
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172 |
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173 |
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174 * `This section might not be up to date. It might be worth trying if these tools will run now.` These tools have multiple outputs (number of inputs = number of outputs) which is not yet supported in |
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175 by the automatic conversion step and are therefore in `tools_blacklist.txt`: |
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176 * SeedListGenerator |
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177 * SpecLibSearcher |
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178 * MapAlignerIdentification |
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179 * MapAlignerPoseClustering |
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180 * MapAlignerSpectrum |
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181 * MapAlignerRTTransformer |
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182 |
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183 * Additionally cause of lacking dependencies, the following adapters have been removed in `SKIP_TOOLS_FILES.txt` as well: |
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184 * OMSSAAdapter |
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185 * MyrimatchAdapter |
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186 |
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187 * Additionally cause of a problematic parameter (-model_directory), the following adapter has been removed: |
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188 * PepNovoAdapter |
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189 |
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190 |
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191 Licence (MIT) |
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192 ============= |
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193 |
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194 Permission is hereby granted, free of charge, to any person obtaining a copy |
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195 of this software and associated documentation files (the "Software"), to deal |
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196 in the Software without restriction, including without limitation the rights |
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197 to use, copy, modify, merge, publish, distribute, sublicense, and/or sell |
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198 copies of the Software, and to permit persons to whom the Software is |
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199 furnished to do so, subject to the following conditions: |
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200 |
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201 The above copyright notice and this permission notice shall be included in |
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202 all copies or substantial portions of the Software. |
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203 |
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204 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR |
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205 IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, |
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206 FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE |
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207 AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER |
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208 LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, |
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209 OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN |
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210 THE SOFTWARE. |
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211 |