Mercurial > repos > tduigou > rrparser
annotate rrparser.xml @ 1:ea590c609fec draft
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author | tduigou |
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date | Wed, 02 Feb 2022 14:29:14 +0000 |
parents | |
children | 092545561208 |
rev | line source |
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1
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1 <tool id="rrparser" name="RRules Parser" version="@TOOL_VERSION@" profile="19.09"> |
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2 <description>Retrieve the reaction rules from RetroRules</description> |
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3 <macros> |
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4 <token name="@TOOL_VERSION@">2.4.6</token> |
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5 </macros> |
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6 <requirements> |
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7 <requirement type="package" version="@TOOL_VERSION@">rrparser</requirement> |
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8 </requirements> |
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9 <stdio> |
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10 <regex match="WARNING:" level="warning" /> |
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11 <regex match="ERROR:" level="fatal" /> |
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12 </stdio> |
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13 <command detect_errors="exit_code"><![CDATA[ |
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14 python -m rrparser |
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15 #if str($rules.type) != "other": |
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16 retrorules |
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17 --rule-type '$rules.type' |
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18 #else: |
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19 '$rules.file' |
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20 --input-format '$rules.format' |
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21 #end if |
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22 --diameters '$diameters' |
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23 --output-format csv |
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24 #if str($compress) == "true": |
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25 --outfile '$out_rules'.csv.gz |
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26 && mv '$out_rules'.csv.gz '$out_rules' |
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27 #else: |
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28 --outfile '$out_rules' |
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29 #end if |
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30 ]]></command> |
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31 <inputs> |
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32 <conditional name="rules"> |
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33 <param name="type" type="select" label="Rule Type" help=""> |
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34 <option value="retro" selected="True">RetroRules (retro)</option> |
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35 <option value="forward">RetroRules (forward)</option> |
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36 <option value="all">RetroRules (all)</option> |
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37 <option value="other">Other reaction rules...</option> |
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38 </param> |
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39 <when value="other"> |
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40 <param name="file" type="data" format="csv" optional="False" label="Rules File"/> |
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41 <param name="format" type="select" optional="False" label="File format"> |
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42 <option value="csv" selected="True">csv</option> |
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43 <option value="tsv">tsv</option> |
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44 </param> |
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45 </when> |
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46 </conditional> |
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47 <param name="diameters" type="select" display="checkboxes" multiple="True" label="Select the diameters of the reactions rules"> |
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48 <option selected="true" value="2">2</option> |
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49 <option selected="true" value="4">4</option> |
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50 <option selected="true" value="6">6</option> |
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51 <option selected="true" value="8">8</option> |
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52 <option selected="true" value="10">10</option> |
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53 <option selected="true" value="12">12</option> |
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54 <option selected="true" value="14">14</option> |
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55 <option selected="true" value="16">16</option> |
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56 </param> |
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57 <param name="compress" type="boolean" display="checkboxes" label="Compress output" /> |
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58 </inputs> |
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59 <outputs> |
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60 <data name="out_rules" format="csv" label="${tool.name}(${rules.type}, d=$diameters)" > |
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61 <change_format> |
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62 <when input="compress" format="tar" value="true"/> |
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63 </change_format> |
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64 </data> |
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65 </outputs> |
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66 <tests> |
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67 <test> |
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68 <!-- test 1: check if identical outputs are produced with default parameters--> |
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69 <output name="out_rules" md5="54806bd44f7a8414e78439e3bb99e6d8"/> |
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70 </test> |
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71 <test> |
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72 <!-- test 2: check if identical outputs are produced with diameters=2,4,6--> |
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73 <param name="diameters" value="2,4,6"/> |
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74 <output name="out_rules" md5="12a55e1a3c7822a35ed799afa59b2aa2"/> |
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75 </test> |
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76 <test> |
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77 <!-- test 3: check if identical outputs are produced with csv input rules file--> |
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78 <conditional name="rules"> |
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79 <param name="type" value="other"/> |
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80 <param name="file" value="rules_in.csv" /> |
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81 </conditional> |
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82 <output name="out_rules" file="rules_out.csv" ftype="csv" compare="diff"/> |
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83 </test> |
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84 </tests> |
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85 <help><![CDATA[ |
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86 RRulesParser |
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87 ============ |
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88 |
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89 Retrieve the reaction rules from `RetroRules <https://retrorules.org/>`_ |
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90 |
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91 Input |
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92 ----- |
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93 |
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94 * **rules-file**: (string) Filename of reaction rules |
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95 * **input-format**: (string) input file format (default: csv) |
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96 * **rule-type**: (string) {all,retro,forward} rule usage to filter from rules file |
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97 * **diameters**: (integer list) diameter of the sphere including the atoms around the reacting center (default is including all values: 2,4,6,8,10,12,14,16). The higher is the diameter, the more specific are the rules |
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98 * **output-format**: (string) {csv,tsv} output file format (default: csv) |
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99 |
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100 Ouput |
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101 ----- |
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102 |
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103 * **outfile**: (string): file where results are written. If file ends with '.gz', it will be gzipped. |
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104 |
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105 |
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106 Version |
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107 ------- |
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108 |
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109 v2.4.6 |
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110 |
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111 Authors |
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112 ------- |
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113 |
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114 * **Thomas Duigou** |
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115 * Melchior du Lac |
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116 * Joan Hérisson |
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117 |
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118 License |
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119 ------- |
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120 |
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121 This project is licensed under the MIT License - see the `LICENSE <https://github.com/brsynth/RRParser/blob/master/LICENSE>`_ file for details |
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122 |
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123 Acknowledgments |
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124 --------------- |
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125 |
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126 * Joan Hérisson |
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127 |
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128 ]]></help> |
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129 <citations> |
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130 <citation type="doi">10.1093/nar/gky940 </citation> |
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131 </citations> |
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132 </tool> |