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comparison rem_complex.xml @ 1:e0ca9dfcdb18 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit ad718c989f31829edc89e039e56644a95dab6791
author recetox
date Fri, 01 Dec 2023 10:24:50 +0000
parents a0e07a0bc047
children 1dc9f5a3163d
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0:a0e07a0bc047 1:e0ca9dfcdb18
1 <tool id="rem_complex" name="Remove coordination complexes" version="@TOOL_VERSION@+galaxy0" profile="21.09"> 1 <tool id="rem_complex" name="Remove coordination complexes" version="@TOOL_VERSION@+galaxy1" profile="21.09">
2 <description>Remove molecular coordination complexes from a list of structure representations</description> 2 <description>Remove molecular coordination complexes from a list of structure representations</description>
3 <macros> 3 <macros>
4 <import>macros.xml</import> 4 <import>macros.xml</import>
5 </macros> 5 </macros>
6 <requirements> 6 <requirements>
7 <requirement type="package" version="1.5.3">pandas</requirement> 7 <requirement type="package" version="1.5.3">pandas</requirement>
8 <requirement type="package" version="3.1.1">openbabel</requirement> 8 <requirement type="package" version="3.1.1">openbabel</requirement>
9 </requirements> 9 </requirements>
10
10 <command detect_errors="exit_code"><![CDATA[ 11 <command detect_errors="exit_code"><![CDATA[
11 python $__tool_directory__/rem_complex.py 12 python $__tool_directory__/rem_complex.py
12 -i '${input}' 13 -i '${input}'
13 -iformat '${input.ext}' 14 -iformat '${input.ext}'
14 -o '${output}' 15 -o '${output}'
15 ]]></command> 16 ]]></command>
17
18 <environment_variables>
19 <environment_variable name="OPENBLAS_NUM_THREADS">1</environment_variable>
20 </environment_variables>
21
16 <inputs> 22 <inputs>
17 <param name="input" format="inchi,smi,csv" type="data" help="Accepted input formats: CSV, SMI, and InChI."/> 23 <param name="input" format="inchi,smi,csv" type="data" help="Accepted input formats: CSV, SMI, and InChI."/>
18 </inputs> 24 </inputs>
19 <outputs> 25 <outputs>
20 <data name="output" format_source="input" /> 26 <data name="output" format_source="input" />