annotate PLIDflow/eboxsize_plidflow.xml @ 6:795e11fac81b
draft default tip
Included new tools for standardization
| author |
bitlab |
| date |
Wed, 22 Apr 2020 06:12:00 -0400 |
| parents |
6fcfa4756040 |
| children |
|
| rev |
line source |
|
0
|
1 <tool id="eboxsize_plidflow" name="PLIDflow: eBoxSize">
|
|
|
2 <description>is a tool to customize the box size for individual query ligands in order to maximize the accuracy of molecular docking.</description>
|
|
|
3 <inputs>
|
|
|
4 <param name="ligand_pdbqt" type="data" format="pdbqt" label="Ligand PDBQT file" help="eboxSize returns a single number that is the optimal edge length of a cubic docking box."/>
|
|
|
5 </inputs>
|
|
|
6 <command> <![CDATA[
|
|
|
7 swpath=\$(which eBoxSize-1.1.pl) ;
|
|
|
8 cp $ligand_pdbqt ${ligand_pdbqt}.pdbqt ;
|
|
|
9 (perl \$swpath ${ligand_pdbqt}.pdbqt ) > $eboxsizedata ;
|
|
|
10 rm ${ligand_pdbqt}.pdbqt ;
|
|
|
11 ]]></command>
|
|
|
12 <outputs>
|
|
|
13 <data name="eboxsizedata" format="txt" label="OptimalSizeBox out"/>
|
|
|
14 </outputs>
|
|
|
15 </tool>
|
