Mercurial > repos > recetox > biotransformer
comparison biotransformer.xml @ 3:e5fcba090b10 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/biotransformer commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author | recetox |
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date | Thu, 12 Oct 2023 13:24:26 +0000 |
parents | 90dc951da294 |
children | 6cd2a9e6ac49 |
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2:90dc951da294 | 3:e5fcba090b10 |
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1 <tool id="biotransformer" name="BioTransformer" version="@TOOL_VERSION@+galaxy1" profile="21.09"> | 1 <tool id="biotransformer" name="BioTransformer" version="@TOOL_VERSION@+galaxy2" profile="21.09"> |
2 <macros> | 2 <macros> |
3 <import>macros.xml</import> | 3 <import>macros.xml</import> |
4 </macros> | 4 </macros> |
5 <expand macro="creator"/> | 5 <expand macro="creator"/> |
6 <xrefs> | 6 <xrefs> |
7 <xref type="bio.tools">biotransformer</xref> | 7 <xref type="bio.tools">biotransformer</xref> |
8 </xrefs> | 8 </xrefs> |
9 <requirements> | 9 <requirements> |
10 <requirement type="package" version="@TOOL_VERSION@">biotransformer</requirement> | 10 <requirement type="package" version="3.0_20230403">biotransformer</requirement> |
11 <requirement type="package" version="3.1.1">openbabel</requirement> | 11 <requirement type="package" version="3.1.1">openbabel</requirement> |
12 <requirement type="package" version="1.1.1">pandas</requirement> | 12 <requirement type="package" version="1.1.1">pandas</requirement> |
13 </requirements> | 13 </requirements> |
14 <command detect_errors="aggressive"><![CDATA[ | 14 <command detect_errors="aggressive"><![CDATA[ |
15 python3 '${__tool_directory__}/wrapper_biotransformer.py' | 15 python3 '${__tool_directory__}/wrapper_biotransformer.py' |
57 <param name="steps" value="1"/> | 57 <param name="steps" value="1"/> |
58 <param name="tolerance" value="0.01"/> | 58 <param name="tolerance" value="0.01"/> |
59 <param name="input_file" value="smiles.csv"/> | 59 <param name="input_file" value="smiles.csv"/> |
60 <output name="output_file"> | 60 <output name="output_file"> |
61 <assert_contents> | 61 <assert_contents> |
62 <has_size value="8600" delta="100"/> | 62 <has_size value="8600" delta="300"/> |
63 <has_n_lines n="225" delta="10"/> | 63 <has_n_lines n="225" delta="10"/> |
64 </assert_contents> | 64 </assert_contents> |
65 </output> | 65 </output> |
66 <output name="output_file2"> | 66 <output name="output_file2"> |
67 <assert_contents> | 67 <assert_contents> |
68 <has_size value="8600" delta="100"/> | 68 <has_size value="8600" delta="300"/> |
69 <has_n_lines n="225" delta="10"/> | 69 <has_n_lines n="225" delta="10"/> |
70 </assert_contents> | 70 </assert_contents> |
71 </output> | 71 </output> |
72 <output name="output_file3"> | 72 <output name="output_file3"> |
73 <assert_contents> | 73 <assert_contents> |
74 <has_size value="7400" delta="100"/> | 74 <has_size value="7400" delta="300"/> |
75 <has_n_lines n="186" delta="10"/> | 75 <has_n_lines n="186" delta="10"/> |
76 </assert_contents> | 76 </assert_contents> |
77 </output> | 77 </output> |
78 </test> | 78 </test> |
79 </tests> | 79 </tests> |