# HG changeset patch
# User recetox
# Date 1601906215 0
# Node ID 679229b50d4d576516f14fa9c85afa2471849d8b
# Parent  ca29467e03ea9fa06aa8820d2e4019ecc2d886ca
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 9f9b92c89606c662e540573375241a5b99cefe80"

diff -r ca29467e03ea -r 679229b50d4d macros.xml
--- 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">
diff -r ca29467e03ea -r 679229b50d4d retip_apply.xml
--- 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>
diff -r ca29467e03ea -r 679229b50d4d test-data/descriptors.feather
Binary file test-data/descriptors.feather has changed
diff -r ca29467e03ea -r 679229b50d4d test-data/descriptors.h5
Binary file test-data/descriptors.h5 has changed
diff -r ca29467e03ea -r 679229b50d4d test-data/model.h5
Binary file test-data/model.h5 has changed
diff -r ca29467e03ea -r 679229b50d4d test-data/model.hdf5
Binary file test-data/model.hdf5 has changed
diff -r ca29467e03ea -r 679229b50d4d test-data/output.tsv
--- 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