comparison abhaddock_wrapper.xml @ 8:59e22a98a99f draft default tip

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7:9a64e7a9c3aa

<tool id="ABHADDOCK" name="ABHADDOCK" version="0">
  <description>Using ab_haddock_format.py after ANARCI.</description>
  <command detect_errors="exit_code"><![CDATA[
    source /home/galaxy/data/_conda/bin/activate Ab-HADDOCK;
    python2.7 /home/galaxy/HADDOCK-antibody-antigen/ab_haddock_format.py '${input}' '${output}' ${chain};
    source /home/galaxy/data/_conda/bin/deactivate
  ]]></command>
  <inputs>
    <param name="input" format="pdb" type="data" label="Select your PDB file."/>
    <param name="chain" type="text" label="Chain id to use." help="Chain id to use for the HADDOCK-formatted PDB structure."/>
  </inputs>
  <outputs>
    <data name="output" format="pdb" />
  </outputs>
  <help>
usage: ab_haddock_format.py [-h] pdb out chain

Formats the antibody to fit the HADDOCK requirements with the

8:59e22a98a99f

<tool id="ABHADDOCK" name="ABHADDOCK" version="1">
  <description>Using ab_haddock_format.py after ANARCI.</description>
  <command detect_errors="exit_code"><![CDATA[
    source /home/galaxy/data/_conda/bin/activate Ab-HADDOCK;
    python2.7 /home/galaxy/HADDOCK-antibody-antigen/ab_haddock_format.py '${input}' '${output1}' ${chain} > '${output2}';
    source /home/galaxy/data/_conda/bin/deactivate
  ]]></command>
  <inputs>
    <param name="input" format="pdb" type="data" label="Select your PDB file."/>
    <param name="chain" type="text" label="Chain id to use." help="Chain id to use for the HADDOCK-formatted PDB structure."/>
  </inputs>
  <outputs>
    <data name="output1" format="pdb" />
    <data name="output2" format="txt" />
  </outputs>
  <help>
usage: ab_haddock_format.py [-h] pdb out chain

Formats the antibody to fit the HADDOCK requirements with the