view xcos.xml @ 0:73164cea9b60 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"

<tool id="ctb_im_xcos" name="XCos" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
    <description>scoring</description>
    <macros>
        <import>macros.xml</import>
        <token name="@GALAXY_VERSION@">0</token>
    </macros>
    <expand macro="requirements" />
    <command detect_errors="exit_code">
<![CDATA[

xcos
    -if sdf
    --fragments-format sdf
    -of sdf
    --no-gzip
    -f '$fragments'
    -i '$poses'
    -o output
]]>
    </command>
    <inputs>
        <param name="poses" format="sdf" type="data" label="Poses to score" help="In SDF format"/>
        <param name="fragments" format="sdf" type="data" label="Fragments to compare" help="In SDF format"/>
    </inputs>
    <outputs>
        <data format="sdf" name="output" from_work_dir="output.sdf" />
    </outputs>
    <tests>
        <test>
            <param name="poses" ftype='sdf' value="poses.sdf" />
            <param name="fragments" ftype='sdf' value="hits-17.sdf" />
            <output name="output" ftype='sdf'>
                <assert_contents>
                    <has_text text="XCos_Score3" />
                    <has_n_lines n="818" />
                </assert_contents>
            </output>
        </test>
    </tests>
    <help>
<![CDATA[

.. class:: infomark

**What this tool does**

XCos is a reverse shape and feature overlap score for a pose compared to a set of ligands that identifies which ligands
best overlap.
The molecule is fragmented using the BRICS algorithm and each fragment (bit) is compared to the ligands using the SuCOS
methodology. The resulting scores are the combined scores of the bits.

XCoseScore1 -
XCoseScore2 -
XCoseScore3 -

XCos was conceived and implemented by Warren Thompson <[e-mail]>.
The original code can be found here: https://github.com/Waztom/xchem-notebooks/blob/master/XCOS.ipynb

-----

.. class:: infomark

**Input**

- poses: SD-file of ligand poses to score
- fragments: SD-file of fragments to compare the poses

-----

.. class:: infomark

 **Output**

SD-file with the XCos scores added.


]]>
    </help>
    <expand macro="citations" />
</tool>