Mercurial > repos > bgruening > confab

changeset 21:ff23947232d0 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/confab commit a44c0a13283e873a740eabcad04f021208290dfe-dirty
author bgruening
date Sun, 01 Nov 2015 10:29:42 -0500
parents df8c4f142ae3
children 70b28a917515
files confab.tar.bz2 confab.xml repository_dependencies.xml tool_dependencies.xml
diffstat 4 files changed, 22 insertions(+), 18 deletions(-) [+]
line wrap: on
line diff
Binary file confab.tar.bz2 has changed
--- a/confab.xml	Tue Jul 23 14:53:58 2013 +0200
+++ b/confab.xml	Sun Nov 01 10:29:42 2015 -0500
@@ -4,15 +4,18 @@
     <requirements>
         <requirement type="package" version="1.0.1">confab</requirement>
     </requirements>
-    <command> confab 
+    <command>
+<![CDATA[
+    confab
         -i ${infile.ext}
         -o sdf
-        -r $RMSD 
-        -e $energy 
-        -c $conformers 
-        $first_conformer 
+        -r $RMSD
+        -e $energy
+        -c $conformers
+        $first_conformer
         $infile
-        $outfile 2>&#38;1
+        $outfile 2>&1
+]]>
     </command>
     <inputs>
         <param name="infile" type="data" format="sdf,mol2" label="Input molecule with 3D coordinates" help="Dataset missing? See TIP below"/>
@@ -32,9 +35,10 @@
             <param name='conformers' value='100000' />
             <param name='first_conformer' value='-a' />
             <output name="outfile" file='confab_on_CID_3033.sdf' ftype='sdf' />
-        </test>	
+        </test>
     </tests>
 <help>
+<![CDATA[
 
 .. class:: infomark
 
@@ -51,7 +55,7 @@
 **Input**
 
 * Example::
-	
+
 	21.2060    9.9350   63.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
 	21.2410    9.4460   64.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
 	22.0000    8.1250   64.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
@@ -133,6 +137,6 @@
 .. _Confab: https://code.google.com/p/confab/
 
 
- </help>
-
+]]>
+    </help>
 </tool>
--- a/repository_dependencies.xml	Tue Jul 23 14:53:58 2013 +0200
+++ b/repository_dependencies.xml	Sun Nov 01 10:29:42 2015 -0500
@@ -1,4 +1,4 @@
-<?xml version='1.0' encoding='utf-8'?>
+<?xml version="1.0"?>
 <repositories description="This requires the Molecule datatype definitions (e.g. SMILES, InChI, SD-format).">
-    <repository changeset_revision="18ff2d6e1dca" name="molecule_datatypes" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
-</repositories>
\ No newline at end of file
+    <repository changeset_revision="8714f927a6ee" name="molecule_datatypes" owner="iuc" toolshed="https://testtoolshed.g2.bx.psu.edu" />
+</repositories>
--- a/tool_dependencies.xml	Tue Jul 23 14:53:58 2013 +0200
+++ b/tool_dependencies.xml	Sun Nov 01 10:29:42 2015 -0500
@@ -1,16 +1,16 @@
-<?xml version='1.0' encoding='utf-8'?>
+<?xml version="1.0"?>
 <tool_dependency>
     <package name="eigen2" version="2.0.17">
-        <repository changeset_revision="7293f118efef" name="package_eigen_2_0" owner="bgruening" prior_installation_required="True" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
+        <repository changeset_revision="08253ca817b7" name="package_eigen_2_0" owner="iuc" prior_installation_required="True" toolshed="https://testtoolshed.g2.bx.psu.edu" />
     </package>
     <package name="confab" version="1.0.1">
         <install version="1.0">
             <actions>
-                <action type="download_by_url">http://confab.googlecode.com/files/Confab-1.0.1.tar.gz</action>
+                <action type="download_by_url">https://github.com/bgruening/confab/archive/1.0.1.tar.gz</action>
 
                 <!-- populate the environment variables from the dependend repos -->
                 <action type="set_environment_for_install">
-                    <repository changeset_revision="7293f118efef" name="package_eigen_2_0" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/">
+                    <repository changeset_revision="08253ca817b7" name="package_eigen_2_0" owner="iuc" toolshed="https://testtoolshed.g2.bx.psu.edu">
                         <package name="eigen2" version="2.0.17" />
                     </repository>
                 </action>
@@ -27,4 +27,4 @@
         </install>
         <readme>Compiling Confab requires g++, CMake 2.4+. Optional but required for a few features is libxml2 and zlib.</readme>
     </package>
-</tool_dependency>
\ No newline at end of file
+</tool_dependency>