# HG changeset patch
# User bgruening
# Date 1495283490 14400
# Node ID b0a28a5fd4311b4aa92ce308d5b112dbeeb284be
# Parent  9d019ccaa0e3c559fdb0efbabc7bda7055a40895
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/confab commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502

diff -r 9d019ccaa0e3 -r b0a28a5fd431 confab.xml
--- a/confab.xml	Tue May 31 11:44:52 2016 -0400
+++ b/confab.xml	Sat May 20 08:31:30 2017 -0400
@@ -1,15 +1,15 @@
-<tool id="ctb_confab" name="Conformer calculation" version="0.3">
+<tool id="ctb_confab" name="Conformer calculation" version="0.4">
     <description>for molecules (confab)</description>
     <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="100" shared_inputs="" merge_outputs="outfile"></parallelism-->
     <requirements>
-         <requirement type="package" version="2.3.90dev7d621d9">openbabel</requirement>
+        <requirement type="package" version="2.4.1">openbabel</requirement>
     </requirements>
     <command detect_errors="aggressive">
 <![CDATA[
 
     obabel
-        "${infile}"
-        -O "${outfile}"
+        '${infile}'
+        -O '${outfile}'
         -i ${infile.ext}
         -o sdf
         --confab
@@ -36,9 +36,9 @@
             <param name="infile" value='CID_3033.sdf' ftype='sdf' />
             <param name='RMSD'  value='0.5' />
             <param name='energy' value='50.0' />
-            <param name='conformers' value='100000' />
+            <param name='conformers' value='10' />
             <param name='first_conformer' value="True" />
-            <output name="outfile" file='confab_on_CID_3033.sdf' ftype='sdf' lines_diff="4"/>
+            <output name="outfile" file='confab_on_CID_3033.sdf' ftype='sdf' lines_diff="2"/>
         </test>
     </tests>
 <help>
diff -r 9d019ccaa0e3 -r b0a28a5fd431 test-data/confab_on_CID_3033.sdf
--- a/test-data/confab_on_CID_3033.sdf	Tue May 31 11:44:52 2016 -0400
+++ b/test-data/confab_on_CID_3033.sdf	Sat May 20 08:31:30 2017 -0400
@@ -1,5 +1,5 @@
-214.7
- OpenBabel06291213403D
+3033
+ OpenBabel05191717063D
 
  30 31  0  0  0  0  0  0  0  0999 V2000
     1.9541    1.1500   -2.5078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
diff -r 9d019ccaa0e3 -r b0a28a5fd431 tool_dependencies.xml
--- a/tool_dependencies.xml	Tue May 31 11:44:52 2016 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,30 +0,0 @@
-<?xml version="1.0"?>
-<tool_dependency>
-    <package name="eigen2" version="2.0.17">
-        <repository changeset_revision="53adc55e10f2" 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">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="53adc55e10f2" name="package_eigen_2_0" owner="iuc" toolshed="https://testtoolshed.g2.bx.psu.edu">
-                        <package name="eigen2" version="2.0.17" />
-                    </repository>
-                </action>
-
-                <action type="shell_command">cmake . -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR -DEIGEN2_INCLUDE_DIR=$EIGEN2_SOURCE_PATH</action>
-                <action type="shell_command">make</action>
-                <action type="shell_command">make install</action>
-                <action type="set_environment">
-                    <environment_variable action="prepend_to" name="PATH">$INSTALL_DIR/bin</environment_variable>
-                    <environment_variable action="set_to" name="BABEL_DATADIR">$INSTALL_DIR/share/openbabel</environment_variable>
-                    <environment_variable action="set_to" name="BABEL_LIBDIR">$INSTALL_DIR/lib/openbabel/2.2.99</environment_variable>
-                </action>
-            </actions>
-        </install>
-        <readme>Compiling Confab requires g++, CMake 2.4+. Optional but required for a few features is libxml2 and zlib.</readme>
-    </package>
-</tool_dependency>