# HG changeset patch
# User Bjoern Gruening <bjoern.gruening@gmail.com>
# Date 1369666373 -7200
# Node ID 77b82f259298169e2c6b2702bb3f3cb76702411d
# Parent  cc63a42fd22e734a249d8285c9c9d2da629a0ff5
ChemicalToolBoX update.

diff -r cc63a42fd22e -r 77b82f259298 filter/ob_grep.xml
--- a/filter/ob_grep.xml	Sat May 25 12:54:40 2013 -0400
+++ b/filter/ob_grep.xml	Mon May 27 16:52:53 2013 +0200
@@ -33,7 +33,7 @@
     </inputs>
     <options sanitize="False"/>
     <outputs>
-        <data name="outfile" format_source="infile" />
+        <data name="outfile" format_source="infile" label="${tool.name} on ${on_string}"/>
     </outputs>
     <tests>
     <test>
diff -r cc63a42fd22e -r 77b82f259298 repository_dependencies.xml
--- a/repository_dependencies.xml	Sat May 25 12:54:40 2013 -0400
+++ b/repository_dependencies.xml	Mon May 27 16:52:53 2013 +0200
@@ -1,4 +1,4 @@
-<?xml version="1.0"?>
+<?xml version='1.0' encoding='utf-8'?>
 <repositories description="This requires the Molecule datatype definitions (e.g. SMILES, InChI, SD-format).">
-    <repository changeset_revision="c5383bd4d006" name="molecule_datatypes" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu" />
-</repositories>
+    <repository changeset_revision="c5383bd4d006" name="molecule_datatypes" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
+</repositories>
\ No newline at end of file
diff -r cc63a42fd22e -r 77b82f259298 search/ob_spectrophore_search.py
--- a/search/ob_spectrophore_search.py	Sat May 25 12:54:40 2013 -0400
+++ b/search/ob_spectrophore_search.py	Mon May 27 16:52:53 2013 +0200
@@ -43,7 +43,7 @@
     outfile = open(args.output, 'w')
     for mol in open(args.library, 'r'):
         try:
-            distance = ((np.asarray( target_spectrophore ) - np.asarray( mol.split('\t')[ args.column - 1 ].strip().split(', ') ))**2).sum()
+            distance = ( ( np.asarray( target_spectrophore, dtype=float ) - np.asarray( mol.split('\t')[ args.column - 1 ].strip().split(', '), dtype=float) )**2).sum()
         except ValueError:
             distance = 0
         outfile.write( '%s\t%f\n' % (mol.strip(), distance ) )
diff -r cc63a42fd22e -r 77b82f259298 tool_dependencies.xml
--- a/tool_dependencies.xml	Sat May 25 12:54:40 2013 -0400
+++ b/tool_dependencies.xml	Mon May 27 16:52:53 2013 +0200
@@ -1,10 +1,10 @@
-<?xml version="1.0"?>
+<?xml version='1.0' encoding='utf-8'?>
 <tool_dependency>
     <package name="openbabel" version="2.3.2">
-        <repository changeset_revision="ccda1b8ebc72" name="package_openbabel_2_3" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu" />
+        <repository changeset_revision="ccda1b8ebc72" name="package_openbabel_2_3" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
     </package>
     <package name="numpy" version="1.7.1">
-        <repository changeset_revision="7283651b62fe" name="package_numpy_1_7" owner="bgruening" prior_installation_required="True" toolshed="http://testtoolshed.g2.bx.psu.edu" />
+        <repository changeset_revision="1aa6410e151b" name="package_numpy_1_7" owner="bgruening" prior_installation_required="True" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
     </package>
     <package name="cheminfolib" version="0.1">
         <install version="1.0">
@@ -21,4 +21,4 @@
         </install>
         <readme>cheminfolib is just a small helper library for the chemicaltoolbox project and has no further dependencies.</readme>
     </package>
-</tool_dependency>
+</tool_dependency>
\ No newline at end of file