Mercurial > repos > recetox > retip_apply
changeset 2:679229b50d4d draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 9f9b92c89606c662e540573375241a5b99cefe80"
| author | recetox |
|---|---|
| date | Mon, 05 Oct 2020 13:56:55 +0000 |
| parents | ca29467e03ea |
| children | cb939f736490 |
| files | macros.xml retip_apply.xml test-data/descriptors.feather test-data/descriptors.h5 test-data/model.h5 test-data/model.hdf5 test-data/output.tsv |
| diffstat | 7 files changed, 11 insertions(+), 11 deletions(-) [+] |
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--- a/macros.xml Fri Oct 02 18:09:21 2020 +0000 +++ b/macros.xml Mon Oct 05 13:56:55 2020 +0000 @@ -2,7 +2,7 @@ <token name="@TOOL_VERSION@">0.5.4</token> <xml name="requirements"> <requirements> - <container type="docker">recetox/retip:@TOOL_VERSION@-recetox0</container> + <container type="docker">recetox/retip:@TOOL_VERSION@-recetox1</container> </requirements> </xml> <xml name="citations">
--- a/retip_apply.xml Fri Oct 02 18:09:21 2020 +0000 +++ b/retip_apply.xml Mon Oct 05 13:56:55 2020 +0000 @@ -1,4 +1,4 @@ -<tool id="retip_apply" name="Retip prediction" version="@TOOL_VERSION@+galaxy0"> +<tool id="retip_apply" name="Retip prediction" version="@TOOL_VERSION@+galaxy1"> <description>is retention time predictor for Metabolomics</description> <macros> <import>macros.xml</import> @@ -9,9 +9,9 @@ ]]> </command> <inputs> - <param name="descr_train" label="Select Descriptors.Feather Dataset" type="data" format="h5" + <param name="descr_train" label="Select Descriptors.h5 Dataset" type="data" format="h5" optional="false"/> - <param name="model_hdf5" label="Select Model.hdf5 Dataset" type="data" format="h5" optional="false"/> + <param name="model_hdf5" label="Select Model.h5 Dataset" type="data" format="h5" optional="false"/> <param name="input_smiles" label="Select Input Dataset" type="data" format="tabular" optional="false"/> </inputs> <outputs> @@ -19,8 +19,8 @@ </outputs> <tests> <test expect_num_outputs="1"> - <param name="descr_train" value="descriptors.feather"/> - <param name="model_hdf5" value="model.hdf5"/> + <param name="descr_train" value="descriptors.h5"/> + <param name="model_hdf5" value="model.h5"/> <param name="input_smiles" value="input.tsv"/> <output name="output1" file="output.tsv" ftype="tabular" compare="sim_size" delta="50"/> </test>
--- a/test-data/output.tsv Fri Oct 02 18:09:21 2020 +0000 +++ b/test-data/output.tsv Mon Oct 05 13:56:55 2020 +0000 @@ -1,6 +1,6 @@ Name InChIKey SMILES RTP -Withanone FAZIYUIDUNHZRG-UHFFFAOYNA-N CC(C1CC(C)=C(C)C(=O)O1)C2(O)CCC3C4C5OC5C6(O)CC=CC(=O)C6(C)C4CCC23C 5.61 -Corosolic acid HFGSQOYIOKBQOW-UHFFFAOYNA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O 8.24 -Maslinic acid MDZKJHQSJHYOHJ-UHFFFAOYNA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O 8.31 -Soyasapogenol A CDDWAYFUFNQLRZ-UHFFFAOYNA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O 7.23 -Ginsenoside Rh3 PHLXREOMFNVWOH-UHFFFAOYNA-N CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC23C 7.57 +Withanone FAZIYUIDUNHZRG-UHFFFAOYNA-N CC(C1CC(C)=C(C)C(=O)O1)C2(O)CCC3C4C5OC5C6(O)CC=CC(=O)C6(C)C4CCC23C 5.95 +Corosolic acid HFGSQOYIOKBQOW-UHFFFAOYNA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O 8.48 +Maslinic acid MDZKJHQSJHYOHJ-UHFFFAOYNA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O 8.26 +Soyasapogenol A CDDWAYFUFNQLRZ-UHFFFAOYNA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O 7.3 +Ginsenoside Rh3 PHLXREOMFNVWOH-UHFFFAOYNA-N CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC23C 7.94