comparison butina_clustering.xml @ 7:0d88631bb7de draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e

6:e3a7d6cc87af

<tool id="ctb_chemfp_butina_clustering" name="Taylor-Butina Clustering" version="0.2">
    <description>of molecular fingerprints</description>
    <requirements>
        <requirement type="package" version="1.1p1">chemfp</requirement>
        <requirement type="package" version="2.4.1">openbabel</requirement>
    </requirements>
    <command detect_errors="exit_code">
<![CDATA[
        python '$__tool_directory__/butina_clustering.py'

            -o '$outfile'
            -p \${GALAXY_SLOTS:-1}
]]>
    </command>
    <inputs>
        <param name="infile" type="data" format="fps" label="Finperprint dataset" help="Dataset missing? See TIP below"/>
        <param name='threshold' type='float' value='0.8'/>
    </inputs>
    <outputs>
        <data format="tabular" name="outfile"/>
    </outputs>
    <tests>

.. class:: infomark

**What this tool does**

Unsupervised non-hierarchical clustering method based on the Taylor-Butina algorithm, which guarantees that every cluster contains molecules which are within a distance cutoff of the central molecule. This tool is based on the chemfp_ project.

.. _chemfp: http://chemfp.com/

-----

]]>
 </help>
    <citations>
        <citation type="doi">10.1186/1758-2946-5-S1-P36</citation>
    </citations>
</tool>

7:0d88631bb7de

<tool id="ctb_chemfp_butina_clustering" name="Taylor-Butina clustering" version="1.5">
    <description>of molecular fingerprints</description>
    <requirements>
        <requirement type="package" version="1.5">chemfp</requirement>
        <requirement type="package" version="2.4.1">openbabel</requirement>
    </requirements>
    <command detect_errors="exit_code">
<![CDATA[
        python '$__tool_directory__/butina_clustering.py'

            -o '$outfile'
            -p \${GALAXY_SLOTS:-1}
]]>
    </command>
    <inputs>
        <param name="infile" type="data" format="fps" label="Fingerprint dataset" help="Dataset missing? See TIP below"/>
        <param name='threshold' type='float' label='Threshold' value='0.8'/>
    </inputs>
    <outputs>
        <data format="tabular" name="outfile"/>
    </outputs>
    <tests>

.. class:: infomark

**What this tool does**

Unsupervised non-hierarchical clustering of molecular fingerprints, based on the Taylor-Butina algorithm, which guarantees that every cluster contains molecules which are within a distance cutoff of the central molecule. This tool is based on the chemfp_ project.

.. _chemfp: http://chemfp.com/

-----

]]>
 </help>
    <citations>
        <citation type="doi">10.1186/1758-2946-5-S1-P36</citation>
        <citation type="doi">10.1021/ci9803381</citation>
    </citations>
</tool>