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view PaDEL/temp.dir/padelnew.xml.1 @ 0:68300206e90d draft default tip
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author | deepakjadmin |
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date | Thu, 05 Nov 2015 02:41:30 -0500 |
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<tool id="PaDEL789xsf1" name="PaDEL"> <description>"PaDEL Descriptor Calculation Tool"</description> <command interpreter="java -jar">PaDEL-Descriptor.jar -dir $input -2d $detectaromaticity $removesalt $standardizenitro $convert3d $retain3d $3d $fingerprint $retainorder -file $output1 -log >$log </command> <inputs> <param format="txt" name="input" type="data" label="sdf file"/> <param name="detectaromaticity" type="select" label="Detect the aroamaticity"> <option value = "-detectaromaticity" selected="TRUE" >YES</option> <option value = "" >NO</option> </param> <param name="removesalt" type="select" label="Remove salt"> <option value = "-removesalt" selected="TRUE" >YES</option> <option value = "" >NO</option> </param> <param name="standardizenitro" type="select" label="Standardize nitro groups"> <option value = "-standardizenitro" selected="TRUE" >YES</option> <option value = "" >NO</option> </param> <param name="convert3d" type="select" label="convert in 3D"> <option value = "" selected="TRUE" >NO</option> <option value = "-convert3d" >YES</option> </param> <param name="retain3d" type="select" label="Retain 3D coordinates"> <option value = "" selected="TRUE" >NO</option> <option value = "-retain3d" >YES</option> </param> <param name="3d" type="select" label="calculate 3d descriptors"> <option value = "" selected="TRUE" >NO</option> <option value = "-3d" >YES</option> </param> <param name="fingerprint" type="select" label="calculate fingerprints"> <option value = "" selected="TRUE" >NO</option> <option value = "-fingerprints">YES</option> </param> <param name="retainorder" type="select" label="Retain molecules order"> <option value = "-retainorder" selected="TRUE">YES</option> <option value = "" >NO</option> </param> <!-- <param name="3d" type="checkbox" label="Include 3D descriptors" description="add 3D descriptor" value="1" default="0" /> <param name="fingerprint" type="checkbox" label="Include PubChem fingerprints" description="calculate 881 fingerprints" value="1" default="0" /> --> </inputs> <outputs> <data format="txt" name="output1" label="Descriptors File"/> <data format="txt" name="log" label="Log File"/> </outputs> <help> run command with sdf file format only and output file will be in CSV format. </help> </tool>