Mercurial > repos > bgruening > simsearch

changeset 17:e1e2746c8688 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/simsearch commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author bgruening
date Tue, 07 May 2019 13:30:57 -0400
parents 987b62da416d
children f90b44d95052
files simsearch.xml test-data/simsearch_on_tragets_and_q.tabular
diffstat 2 files changed, 9 insertions(+), 9 deletions(-) [+]
line wrap: on
line diff
--- a/simsearch.xml	Sat May 20 13:05:53 2017 -0400
+++ b/simsearch.xml	Tue May 07 13:30:57 2019 -0400
@@ -1,7 +1,7 @@
-<tool id="ctb_simsearch" name="Similarity Search" version="0.2">
+<tool id="ctb_simsearch" name="Similarity search" version="0.3">
     <description>of fingerprint data sets</description>
     <requirements>
-        <requirement type="package" version="1.1p1">chemfp</requirement>
+        <requirement type="package" version="1.5">chemfp</requirement>
     </requirements>
     <command>
 <![CDATA[
@@ -60,7 +60,7 @@
             </param>
             <when value="chemfp">
                 <conditional name="query_opts">
-                    <param name="query_opts_selector" type="select" label="Query Mode">
+                    <param name="query_opts_selector" type="select" label="Query mode">
                       <option value="normal">Query molecules are stores in a separate file</option>
                       <option value="nxn">Target molecules are also queries (NxN)</option>
                     </param>
@@ -72,16 +72,16 @@
                         <param name='targets' type='data' format="fps" label='Target moleculs'/>
                     </when>
                 </conditional>
-                <param name='knn' type='integer' value='0' label='select the k nearest neighbors' help='0 means all neighbors'>
+                <param name='knn' type='integer' value='0' label='Select the k nearest neighbors' help='0 means all neighbors'>
                    <validator type="in_range" min="0" />
                 </param>
-                <param name='threshold' type='float' value='0.7' label='threshold' />
-                <param name="counts" type="boolean" truevalue="-c" falsevalue="" checked="false" label="report counts (-c)" help="Is ignored if k nearest neighbor search is enabled" />
+                <param name='threshold' type='float' value='0.7' label='Minimum similarity score threshold' />
+                <param name="counts" type="boolean" truevalue="-c" falsevalue="" checked="false" label="Report counts (-c)" help="Is ignored if k nearest neighbor search is enabled" />
             </when>
             <when value="obabel">
-                <param name="query" type='data' format="smi,mol,sdf,inchi" label="query"/>
+                <param name="query" type='data' format="smi,mol,sdf,inchi" label="Query"/>
                 <param name="fastsearch" type='data' format="obfs" label="OpenBabel Fastsearch Index"/>
-                <param name="threshold" type='float' label="threshold" value='0.7'/>
+                <param name="threshold" type='float' label="Minimum similarity score threshold" value='0.7'/>
             </when>
         </conditional>
 
--- a/test-data/simsearch_on_tragets_and_q.tabular	Sat May 20 13:05:53 2017 -0400
+++ b/test-data/simsearch_on_tragets_and_q.tabular	Tue May 07 13:30:57 2019 -0400
@@ -1,7 +1,7 @@
 #Simsearch/1
 #num_bits=881
 #type=Tanimoto k=all threshold=0.7
-#software=chemfp/1.1p1
+#software=chemfp/1.5
 #queries=./query.fps
 #targets=./targets.fps
 #query_sources=CID_28434379.sdf