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1 <tool id="PaDEL1" name="PaDEL1">
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2 <description>"PaDEL Descriptor Tool"</description>
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3 <command interpreter="perl">padel.pl $input $3d $fingerprint $output</command>
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4 <inputs>
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5 <param format="txt" name="input" type="data" label="sdf_file"/>
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6 <param name="3d" type="select" label="calculate 3d descriptors">
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7 <option value = "0" >NO</option>
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8 <option value = "1" >yes</option>
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9 </param>
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10 <param name="fingerprint" type="select" label="calculate fingerprints">
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11 <option value = "0" >NO</option>
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12 <option value = "1" >yes</option>
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13 </param>
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14 <!--
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15 <param name="3d" type="checkbox" label="Include 3D descriptors" description="add 3D descriptor" value="1" default="0" />
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16 <param name="fingerprint" type="checkbox" label="Include PubChem fingerprints" description="calculate 881 fingerprints" value="1" default="0" />
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17 -->
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18 </inputs>
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19 <outputs>
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20 <data format="txt" name="output"/>
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21 </outputs>
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22 <help>
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23 run command with sdf file format only and output file will be in CSV format.
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24 </help>
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25 </tool>
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