Mercurial > repos > recetox > retip_train
changeset 2:6462a0ac9c29 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 9f9b92c89606c662e540573375241a5b99cefe80"
| author | recetox |
|---|---|
| date | Mon, 05 Oct 2020 13:56:24 +0000 |
| parents | 9bd6a0a00b0b |
| children | 4eb986879376 |
| files | macros.xml retip_train.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, 12 insertions(+), 12 deletions(-) [+] |
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--- a/macros.xml Fri Oct 02 18:08:53 2020 +0000 +++ b/macros.xml Mon Oct 05 13:56:24 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_train.xml Fri Oct 02 18:08:53 2020 +0000 +++ b/retip_train.xml Mon Oct 05 13:56:24 2020 +0000 @@ -1,24 +1,24 @@ -<tool id="retip_train" name="Retip training" version="@TOOL_VERSION@+galaxy0"> +<tool id="retip_train" name="Retip training" version="@TOOL_VERSION@+galaxy1"> <description>the Keras model to predict retention times</description> <macros> <import>macros.xml</import> </macros> <expand macro="requirements"/> <command detect_errors="exit_code"><![CDATA[ - /run.sh trainKeras.R '$descr_train' 'model.hdf5' + /run.sh trainKeras.R '$descr_train' 'model.h5' ]]> </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"/> </inputs> <outputs> - <data format="h5" name="output1" label="Model.hdf5 Dataset" from_work_dir="model.hdf5"/> + <data format="h5" name="output1" label="Model.h5 Dataset" from_work_dir="model.h5"/> </outputs> <tests> <test expect_num_outputs="1"> - <param name="descr_train" value="descriptors.feather"/> - <output name="output1" file="model.hdf5" ftype="h5" compare="sim_size" delta="1000"/> + <param name="descr_train" value="descriptors.h5"/> + <output name="output1" file="model.h5" ftype="h5" compare="sim_size" delta="1000"/> </test> </tests> <help><![CDATA[
--- a/test-data/output.tsv Fri Oct 02 18:08:53 2020 +0000 +++ b/test-data/output.tsv Mon Oct 05 13:56:24 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