view CADDSuite/galaxyconfigs/tools/PropertyModifier.xml @ 1:0dcf542923ab

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<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
<tool id="propertymodifier" name="PropertyModifier" version="0.94">
    <description>modify molecule property tags</description>
    <command interpreter="bash"><![CDATA[../../PropertyModifier 
#if str( $i ) != ''  and str( $i ) != 'None' :
   -i "$i"
#end if
#if str( $o ) != ''  and str( $o ) != 'None' :
   -o "$o"
#end if
#if str( $mode ) != ''  and str( $mode ) != 'None' :
   -mode "$mode"
#end if
#if str( $name ) != ''  and str( $name ) != 'None' :
   -name "$name"
#end if
#if str( $value ) != ''  and str( $value ) != 'None' :
   -value "$value"
#end if
#if str( $new_name ) != ''  and str( $new_name ) != 'None' :
   -new_name "$new_name"
#end if
 | tail -n 5
]]></command>
    <inputs>
        <param name="i" label="input file" optional="false" type="data" format="mol2/sdf/drf"/>
        <param name="mode" label="'delete', 'add' or 'rename' properties" optional="false" type="select">
            <option value="add">add</option>
            <option value="rename">rename</option>
            <option value="delete">delete</option>
        </param>
        <param name="name" label="property name ('all' will erase all properties if in delete-mode)" optional="false" area="true" type="text" size="1x15"/>
        <param name="value" label="property value (in case of prop. adding only)" optional="true" area="true" type="text" size="1x15"/>
        <param name="new_name" label="new property name (in case of renaming only)" optional="true" area="true" type="text" size="1x15"/>
    </inputs>
    <outputs>
        <data name="o" format="mol2/sdf/drf" format_source="i"/>
    </outputs>
    <help>With this tools you can add, rename or delete molecule property tags.
These tags can for example contain information about scores, binding-free-energy, IDs or names for the resp. molecule.
The output of this tool is a molecule file in which the desired property tags have been added/renamed/deleted (as chosen).</help>
</tool>