Mercurial > repos > recetox > filter_compounds

comparison filter_compounds.xml @ 0:72b687d21f65 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/filter_compounds commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author recetox
date Tue, 22 Mar 2022 16:06:54 +0000
parents
children 6c5df3eeb768
comparison
equal deleted inserted replaced
-1:000000000000 0:72b687d21f65
1 <tool id="filter_orgmet_anorg" name="Filter organometallics and/or anorganics" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>from a library of compounds</description>
3 <macros>
4 <import>macros.xml</import>
5 </macros>
6 <expand macro="creator"/>
7 <expand macro="requirements"/>
8 <command detect_errors="aggressive">
9 <![CDATA[
10 python '$__tool_directory__/filter_compounds.py'
11 -i '${infile}'
12 -o '${outfile}'
13 $metorg
14 $anorg
15 ]]>
16 </command>
17 <inputs>
18 <param name="infile" type="data" format="smi" label="Select input file"
19 help="Currently only SMILES identifiers are allowed as an input."/>
20 <param name="metorg" type="boolean" checked="false" truevalue="-m" falsevalue=""
21 label="Filter out organometallic compounds?"/>
22 <param name="anorg" type="boolean" checked="false" truevalue="-a" falsevalue=""
23 label="Filter out anorganic compounds?"/>
24 </inputs>
25 <outputs>
26 <data format="smi" name="outfile"/>
27 </outputs>
28 <tests>
29 <test>
30 <param name="infile" ftype="smi" value="input_all.smi"/>
31 <param name="metorg" value="true"/>
32 <param name="anorg" value="true"/>
33 <output name="outfile" ftype="smi" file="output_all.smi"/>
34 </test>
35 <test>
36 <param name="infile" ftype="smi" value="input_all_table.smi"/>
37 <param name="metorg" value="true"/>
38 <param name="anorg" value="true"/>
39 <output name="outfile" ftype="smi" file="output_all_table.smi"/>
40 </test>
41 </tests>
42 <help>
43 <![CDATA[
44 @HELP@
45 ]]>
46 </help>
47 </tool>
48