view ob_addh.xml @ 11:716dcb5bbb71 draft

"planemo upload for repository commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a"
author bgruening
date Thu, 09 Apr 2020 10:06:25 -0400
parents d2e6d682bcd0
children 43167f164076
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<tool id="openbabel_addh" name="Add hydrogen atoms" version="@VERSION@.0">
    <description>at a certain pH value</description>
    <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
    <expand macro="requirements"/>
    <command detect_errors="aggressive">
        python $__tool_directory__/
            -i "${infile}"
            --iformat "${infile.ext}"
            -o "${outfile}"
            --pH "${pH_value}"
        <expand macro="infile_all_types"/>
        <param name="polar" type="boolean" truevalue="--polar" falsevalue="" label="Add hydrogens to polar atoms only (i.e. not to carbon atoms)"/>
        <param name="pH_value" type="float" value="7.4" min="0" max="14" label="Specify pH value"/>
        <expand macro="output_like_input"/>
            <param name="infile" value="CID_2244.can" ftype="smi" />
            <param name="polar" value="--polar" />
            <param name="pH_value" value="7.4" />
            <output name="outfile" file="CID_2244_addh.can" ftype="smi" />

.. class:: infomark

**What this tool does**

Parses a molecular file and adds hydrogen atoms at a user-defined pH value.

* Protocol::

	1. The hydrogen atoms included in the input molecule are deleted.
	2. Protonation state is predicted at the target pH and the corresponding hydrogen atoms added accordingly.


.. class:: infomark


3D format files are required, e.g. SDF_

.. _SDF:


.. class:: warningmark


To avoid possible crashes, only molecules with more than five heavy atoms are parsed.


.. class:: infomark


Same output format as the input format.

    <expand macro="citations">
        <citation type="doi">10.1186/1752-153X-2-5</citation>