Mercurial > repos > recetox > retip_descriptors

changeset 2:ea42900f487e draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 9f9b92c89606c662e540573375241a5b99cefe80"
author recetox
date Mon, 05 Oct 2020 13:57:23 +0000
parents 502dd601c9a2
children 0af0728da40b
files macros.xml retip_descriptors.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(-) [+]
line wrap: on
line diff
--- a/macros.xml	Fri Oct 02 18:09:53 2020 +0000
+++ b/macros.xml	Mon Oct 05 13:57:23 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_descriptors.xml	Fri Oct 02 18:09:53 2020 +0000
+++ b/retip_descriptors.xml	Mon Oct 05 13:57:23 2020 +0000
@@ -1,24 +1,24 @@
-<tool id="retip_descriptors" name="Retip chemical descriptors" version="@TOOL_VERSION@+galaxy0">
+<tool id="retip_descriptors" name="Retip chemical descriptors" version="@TOOL_VERSION@+galaxy1">
     <description>for retention time prediction</description>
     <macros>
         <import>macros.xml</import>
     </macros>
     <expand macro="requirements"/>
     <command detect_errors="exit_code"><![CDATA[
-          /run.sh chemdesc.R '$compounds' 'descriptors.feather'
+          /run.sh chemdesc.R '$compounds' 'descriptors.h5'
       ]]>
     </command>
     <inputs>
         <param name="compounds" label="Select Compounds Dataset" type="data" format="tabular" optional="false"/>
     </inputs>
     <outputs>
-        <data format="h5" name="output1" label="Descriptors.Feather Dataset"
-              from_work_dir="descriptors.feather"/>
+        <data format="h5" name="output1" label="Descriptors.h5 Dataset"
+              from_work_dir="descriptors.h5"/>
     </outputs>
     <tests>
         <test expect_num_outputs="1">
             <param name="compounds" value="compounds-small.tsv"/>
-            <output name="output1" file="descriptors.feather" ftype="h5" compare="sim_size" delta="1000"/>
+            <output name="output1" file="descriptors.h5" ftype="h5" compare="sim_size" delta="1000"/>
         </test>
     </tests>
     <help><![CDATA[
Binary file test-data/descriptors.feather has changed
Binary file test-data/descriptors.h5 has changed
Binary file test-data/model.h5 has changed
Binary file test-data/model.hdf5 has changed
--- a/test-data/output.tsv	Fri Oct 02 18:09:53 2020 +0000
+++ b/test-data/output.tsv	Mon Oct 05 13:57:23 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