comparison CADDSuite/galaxyconfigs/tools/CombiLibGenerator.xml @ 5:b7a89b15646f

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4:02c8570cde57

<!--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="combilibgenerator" name="CombiLibGenerator" version="0.94">
    <description>generate combinatorial lib</description>
    <command interpreter="bash"><![CDATA[../../CombiLibGenerator 
#if str( $i ) != ''  and str( $i ) != 'None' :
   -i "$i"
#end if

   -o "$o"
#end if
 | tail -n 5
]]></command>
    <inputs>
        <param name="i" label="input combi-lib file" optional="false" type="data" format="data"/>
    </inputs>
    <outputs>
        <data name="o" format="mol2/sdf/drf"/>
    </outputs>
    <help>This tool generates a combinatorial library by combining the given molecule scaffolds with possible combinations of moieties.

As input we need a text file specifying SMARTS expressions for the desired scaffolds and R-groups. Its format should look like the following example, although you may specify as many scaffolds and as many SMARTS expressions per R-group as you need:

&lt;scaffold&gt;
      Fc1ccc(cc1)C2=C(C([R1])=NO2)c3ccnc([R2])c3
      Fc1ccc(cc1)C2=NOC([R1])=C2cccnc([R2])c3
&lt;moietyR1&gt;
      [R1]C(C)(C)C
&lt;moietyR2&gt;
      [R2]OC(C)(C)C

5:b7a89b15646f

<!--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="combilibgenerator" name="CombiLibGenerator" version="0.95">
    <description>generate combinatorial lib</description>
    <command interpreter="bash"><![CDATA[../../CombiLibGenerator 
#if str( $i ) != ''  and str( $i ) != 'None' :
   -i "$i"
#end if

   -o "$o"
#end if
 | tail -n 5
]]></command>
    <inputs>
        <param name="i" optional="false" label="input combi-lib file" type="data" format="data"/>
    </inputs>
    <outputs>
        <data name="o" format="mol2/sdf/drf"/>
    </outputs>
    <help>This tool generates a combinatorial library by combining the given molecule scaffolds with possible combinations of moieties.

As input we need a text file specifying SMARTS expressions for the desired scaffolds and R-groups. Its format should look like the following example, although you may specify as many scaffolds and as many SMARTS expressions per R-group as you need:

&lt;scaffold&gt;
      Fc1ccc(cc1)C2=C(C([R1])=NO2)c3ccnc([R2])c3
&lt;moietyR1&gt;
      [R1]C(C)(C)C
&lt;moietyR2&gt;
      [R2]OC(C)(C)C