Mercurial > repos > recetox > biotransformer
comparison biotransformer.xml @ 3:e5fcba090b10 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/biotransformer commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
| author | recetox |
|---|---|
| date | Thu, 12 Oct 2023 13:24:26 +0000 |
| parents | 90dc951da294 |
| children |
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| 2:90dc951da294 | 3:e5fcba090b10 |
|---|---|
| 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> |