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comparison rem_complex.xml @ 3:567327a97ad2 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
author recetox
date Tue, 16 Apr 2024 11:30:27 +0000
parents 1dc9f5a3163d
children 60db8070a5c3
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2:1dc9f5a3163d 3:567327a97ad2
1 <tool id="rem_complex" name="Remove coordination complexes" version="@TOOL_VERSION@+galaxy2" profile="21.09"> 1 <tool id="rem_complex" name="Remove coordination complexes" version="@TOOL_VERSION@+galaxy3" 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>
18 <environment_variables> 18 <environment_variables>
19 <environment_variable name="OPENBLAS_NUM_THREADS">4</environment_variable> 19 <environment_variable name="OPENBLAS_NUM_THREADS">4</environment_variable>
20 </environment_variables> 20 </environment_variables>
21 21
22 <inputs> 22 <inputs>
23 <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,tsv" type="data" help="Accepted input formats: TSV, CSV, SMI, and InChI."/>
24 </inputs> 24 </inputs>
25 <outputs> 25 <outputs>
26 <data name="output" format_source="input" /> 26 <data name="output" format="tsv" >
27 <change_format>
28 <when input="input.ext" value="smi" format="smi" />
29 <when input="input.ext" value="inchi" format="inchi" />
30 </change_format>
31 </data>
27 </outputs> 32 </outputs>
28 <tests> 33 <tests>
29 <test> 34 <test>
30 <param name="input" ftype="smi" value="input.smi" /> 35 <param name="input" ftype="smi" value="input.smi" />
31 <output name="output" ftype="smi" file="sample_output.smi"/> 36 <output name="output" ftype="smi" file="sample_output.smi"/>
34 <param name="input" ftype="inchi" value="input.inchi"/> 39 <param name="input" ftype="inchi" value="input.inchi"/>
35 <output name="output" ftype="inchi" file="sample_output.inchi"/> 40 <output name="output" ftype="inchi" file="sample_output.inchi"/>
36 </test> 41 </test>
37 <test> 42 <test>
38 <param name="input" ftype="csv" value="input.csv"/> 43 <param name="input" ftype="csv" value="input.csv"/>
39 <output name="output" ftype="csv" file="sample_output.csv"/> 44 <output name="output" ftype="tsv" file="sample_output.tsv"/>
45 </test>
46 <test>
47 <param name="input" ftype="tsv" value="input.tsv"/>
48 <output name="output" ftype="tsv" file="sample_output.tsv"/>
40 </test> 49 </test>
41 </tests> 50 </tests>
42 <help> 51 <help>
43 <![CDATA[ 52 <![CDATA[
44 @HELP@ 53 @HELP@