Mercurial > repos > tduigou > inchi_to_sink

annotate inchi_to_sink.xml @ 0:ef125d2f57c3 draft

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"planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
author tduigou
date Mon, 31 Jan 2022 16:40:21 +0000
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1 <tool id="inchi_to_sink" name="Inchi to sink" version="@TOOL_VERSION@" profile="19.09">
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2 <description>Convert InChI input to CSV sink</description>
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3 <macros>
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4 <token name="@TOOL_VERSION@">1.0.0</token>
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5 </macros>
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6 <requirements>
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7 <requirement type="package" version="0.5">echo</requirement>
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8 </requirements>
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9 <command detect_errors="exit_code"><![CDATA[
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10 echo -e '"name","inchi"\n"$source_name","$source_inchi"' > '$sink'
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11 ]]></command>
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12 <inputs>
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13 <param name="source_inchi" type="text" label="Source InChI" optional="false">
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14 <validator type="empty_field" message="InChI string is required"/>
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15 </param>
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16 <param name="source_name" type="text" value="target" label="Source name">
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17 <validator type="empty_field" message="Source name is required"/>
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18 </param>
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19 </inputs>
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20 <outputs>
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21 <data name="sink" format="csv" label="${tool.name} - ${source_name}" />
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22 </outputs>
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23 <tests>
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24 <test>
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25 <!-- test 1: check if identical outputs are produced -->
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26 <param name="source_inchi" value="InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" />
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27 <param name="source_name" value="Choline" />
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28 <output name="sink" file="sink_to-detect_choline.csv" ftype="csv" compare="diff"/>
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29 </test>
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30 </tests>
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31 <help><![CDATA[
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32 Inchi to sink
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33 ===============
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34
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35 Convert Inchi string to CSV sink file for Retropath2.0 Input.
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36
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37 Input
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38 -----
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39
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40 Required:
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41
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42 * **source_inchi**\ : (string) Inchi string
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43
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44 Optional:
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45
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46 * **source_name**\ : (string) Inchi name (Default=target)
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47
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48
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49 Version
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50 ----------
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51
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52 1.0.0
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53
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54 Authors
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55 -------
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56
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57 * **Kenza BAZI KABBAJ**
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58
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59 ]]></help>
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60 </tool>