comparison openmg.xml @ 2:beaac0e14c00 draft

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

1:8d2b075966d6

<tool id="ctb_openmg" name="Open Molecule Generator" version="0.1">
    <description>Exhaustive generation of chemical structures</description>
    <requirements>
        <requirement type="package" version="0.1">openmg</requirement>
    </requirements>
    <command detect_errors="aggressive">
<![CDATA[
        openmg
            -ec '$ec'

]]>
    </command>
    <inputs>
        <param argument="-ec" type="text" label="Elemental composition of the molecules to be generated"
            help="e.g. C2H5NO2"/>
        <param name='fr' type='boolean' truevalue='-fr' falsevalue='' label='Output SD-file containing prescribed one or multiple substructures'
            help="In the case of multiple substructures, they have to be non-overlapping" />
    </inputs>
    <outputs>
        <data format="sdf" name="outfile" />
        <data format="sdf" name="sdf_outfile">
            <filter>fr is True</filter>

<![CDATA[
.. class:: infomark

**What this tool does**

Open Molecule Generator - an exhaustive generation of chemical structures 


]]>
    </help>
    <citations>
        <citation type="doi">10.1186/1758-2946-4-21</citation>

2:beaac0e14c00

<tool id="ctb_openmg" name="Open Molecule Generator" version="0.2">
    <description>- exhaustive generation of chemical structures</description>
    <requirements>
        <requirement type="package" version="0.1">openmg</requirement>
        <requirement type="package">java-jdk</requirement>
    </requirements>
    <command detect_errors="aggressive">
<![CDATA[
        openmg
            -ec '$ec'

]]>
    </command>
    <inputs>
        <param argument="-ec" type="text" label="Elemental composition of the molecules to be generated"
            help="e.g. C2H5NO2"/>
        <param name='fr' type='boolean' truevalue='-fr' falsevalue='' label='Output SD-file containing prescribed (single or multiple) substructure(s)'
            help="In the case of multiple substructures, they must be non-overlapping" />
    </inputs>
    <outputs>
        <data format="sdf" name="outfile" />
        <data format="sdf" name="sdf_outfile">
            <filter>fr is True</filter>

<![CDATA[
.. class:: infomark

**What this tool does**

Takes an molecular formula (such as C6H6, C2H5NO2) and returns all possible structures with this elemental composition.

]]>
    </help>
    <citations>
        <citation type="doi">10.1186/1758-2946-4-21</citation>