comparison rem_complex.xml @ 2:1dc9f5a3163d draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 0ea5c86ceabe9f24dd61b399127b0d19a0ae2657

1:e0ca9dfcdb18

<tool id="rem_complex" name="Remove coordination complexes" version="@TOOL_VERSION@+galaxy1"  profile="21.09">
    <description>Remove molecular coordination complexes from a list of structure representations</description>
    <macros>
        <import>macros.xml</import>
    </macros>
    <requirements>

        -iformat '${input.ext}'
        -o '${output}' 
    ]]></command>

    <environment_variables>
        <environment_variable name="OPENBLAS_NUM_THREADS">1</environment_variable>
    </environment_variables>
    
    <inputs>
        <param name="input" format="inchi,smi,csv" type="data" help="Accepted input formats: CSV, SMI, and InChI."/>
    </inputs>

2:1dc9f5a3163d

<tool id="rem_complex" name="Remove coordination complexes" version="@TOOL_VERSION@+galaxy2"  profile="21.09">
    <description>Remove molecular coordination complexes from a list of structure representations</description>
    <macros>
        <import>macros.xml</import>
    </macros>
    <requirements>

        -iformat '${input.ext}'
        -o '${output}' 
    ]]></command>

    <environment_variables>
        <environment_variable name="OPENBLAS_NUM_THREADS">4</environment_variable>
    </environment_variables>
    
    <inputs>
        <param name="input" format="inchi,smi,csv" type="data" help="Accepted input formats: CSV, SMI, and InChI."/>
    </inputs>