Mercurial > repos > recetox > isolib
comparison isolib.xml @ 7:06f2d0d6d107 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit aec90552d259748822d040248a9e1265759cc198
| author | recetox |
|---|---|
| date | Tue, 01 Jul 2025 09:28:32 +0000 |
| parents | f0fe957df1cc |
| children |
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| 6:f0fe957df1cc | 7:06f2d0d6d107 |
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| 1 <tool id="isolib" name="isolib" version="2.6+galaxy2" profile="21.09"> | 1 <tool id="isolib" name="isolib" version="2.6+galaxy3" profile="23.0" license="MIT"> |
| 2 <description>create an isotopic pattern library for given compounds and adducts based on enviPat</description> | 2 <description>create an isotopic pattern library for given compounds and adducts based on enviPat</description> |
| 3 <creator> | 3 <creator> |
| 4 <person | 4 <person |
| 5 givenName="Helge" | 5 givenName="Helge" |
| 6 familyName="Hecht" | 6 familyName="Hecht" |
| 218 <param name="value" value="0"/> | 218 <param name="value" value="0"/> |
| 219 <param name="threshold" value="10"/> | 219 <param name="threshold" value="10"/> |
| 220 </conditional> | 220 </conditional> |
| 221 <output name="isotope_library" file="test8.msp"/> | 221 <output name="isotope_library" file="test8.msp"/> |
| 222 </test> | 222 </test> |
| 223 <!-- Test 10: Positive ionization mode with custom adducts, tabular output --> | |
| 224 <test> | |
| 225 <param name="input_file" value="edge_case.tabular"/> | |
| 226 <conditional name="ionization"> | |
| 227 <param name="ionization" value="positive"/> | |
| 228 <param name="adducts" value="M+H"/> | |
| 229 </conditional> | |
| 230 <conditional name="formatting"> | |
| 231 <param name="out_format" value="tabular"/> | |
| 232 </conditional> | |
| 233 <conditional name="rel_to"> | |
| 234 <param name="value" value="0"/> | |
| 235 <param name="threshold" value="10"/> | |
| 236 </conditional> | |
| 237 <output name="isotope_library" file="test9.tsv" ftype="tabular"/> | |
| 238 </test> | |
| 223 </tests> | 239 </tests> |
| 224 <help><![CDATA[ | 240 <help><![CDATA[ |
| 225 This tool computes isotopic patterns for given compounds and adduct forms. | 241 This tool computes isotopic patterns for given compounds and adduct forms. |
| 226 | 242 |
| 227 The compound table input file should contain the following columns: | 243 The compound table input file should contain the following columns: |