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1 <?xml version='1.0' encoding='UTF-8'?>
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2 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.-->
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3 <!--Proposed Tool Section: [Convert, combine and store]-->
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4 <tool id="MolDepict" name="MolDepict" version="1.1.0">
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5 <description>create structure diagrams</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">MolDepict</token>
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8 <import>macros.xml</import>
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9 </macros>
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10 <expand macro="stdio"/>
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11 <expand macro="requirements"/>
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12 <command>MolDepict
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13
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14 #if $param_i:
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15 -i $param_i
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16 #end if
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17 #if $param_o:
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18 -o $param_o
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19 #end if
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20 #if $param_max:
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21 -max $param_max
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22 #end if
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23 </command>
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24 <inputs>
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25 <param name="param_i" type="data" format="xyz.gz,ac,drf.gz,mol2.gz,mol2,sdf.gz,pdb.gz,ent.gz,mol.gz,hin.gz,sdf,ent,brk.gz,mol,ac.gz,brk,xyz,pdb,hin,drf" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input file" help="(-i) "/>
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26 <param name="param_max" type="integer" value="60" label="maximal number of pictures (default=60, 0=unlimited)" help="(-max) "/>
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27 </inputs>
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28 <expand macro="advanced_options"/>
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29 <outputs>
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30 <data name="param_o" format="pdf"/>
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31 </outputs>
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32 <help>This tool create structure diagrams for small molecules.
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33 Supported input-formats are mol, mol2, sdf, drf.
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34
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35 Output of this tool is one pdf-file containing the structure diagrams for all molecules in the input-file.
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36
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37 </help>
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38 </tool>
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