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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: [Preparation]-->
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4 <tool id="PartialChargesCopy" name="PartialChargesCopy" version="1.1.0">
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5 <description>transfer part. charges between files</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">PartialChargesCopy</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>PartialChargesCopy
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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_chr:
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18 -chr $param_chr
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19 #end if
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20 #if $param_o:
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21 -o $param_o
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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 molecule file" help="(-i) "/>
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26 <param name="param_chr" type="data" format="mol2,drf" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="file containing the same molecules as the input file, but with (different) partial charges" help="(-chr) "/>
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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" metadata_source="param_chr" format="input"/>
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31 </outputs>
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32 <help>This tool copies partial charges from a given file to the conformations read from a different file.
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33 This can be useful when computing partial charges with external tools, most of which write output as mol2-files *without* support for storing molecular properties. By use of this tool we can thus assign the computed partial charges to the original molecules, thus retaining all properties.
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34
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35 </help>
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36 </tool>
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