# HG changeset patch
# User bgruening
# Date 1446392020 18000
# Node ID d323837e346dd462009b8d036acdc9d1f865d24c
# Parent  70b28a917515515887b4606b74bdf26d6d951a73
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/confab commit a44c0a13283e873a740eabcad04f021208290dfe-dirty
diff -r 70b28a917515 -r d323837e346d confab.tar.bz2
Binary file confab.tar.bz2 has changed
diff -r 70b28a917515 -r d323837e346d confab.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/confab.xml	Sun Nov 01 10:33:40 2015 -0500
@@ -0,0 +1,142 @@
+
+    for molecules (confab)
+    
+    
+        confab
+    
+    
+&1
+]]>
+    
+    
+        
+        
+        
+        
+        
+    
+    
+        
+    
+    
+        
+            
+            
+            
+            
+            
+            
+        
+    
+
+
+    
+
diff -r 70b28a917515 -r d323837e346d osra.py
--- a/osra.py	Sun Nov 01 10:31:25 2015 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,27 +0,0 @@
-#!usr/bin/env python
-
-import os, sys
-import subprocess
-
-"""
-    OSRA_DATA_FILES is set during the toolshed Installation
-    If it is not set, use the standard configuration of OSRA. 
-    That means we need to delete argument 4-7.
-    That script is a hack, because we do not know the content of OSRA_DATA_FILES at xml evaluation time.
-
-    osra -f $oformat $infile 
-        -l \$OSRA_DATA_FILES/spelling.txt -a \$OSRA_DATA_FILES/superatom.txt
-        > $outfile
-"""
-
-if not os.path.exists(sys.argv[7]):
-    # OSRA_DATA_FILES path is not set or the spelling file is not existent
-    sys.argv.pop(7) # superatom.txt path
-    sys.argv.pop(6) # -a
-    sys.argv.pop(5) # speling.txt path
-    sys.argv.pop(4) # -l
-
-sys.argv[0] = 'osra'
-subprocess.call(sys.argv, stdout=sys.stdout)
-
-
diff -r 70b28a917515 -r d323837e346d osra.tar.bz2
Binary file osra.tar.bz2 has changed
diff -r 70b28a917515 -r d323837e346d osra.xml
--- a/osra.xml	Sun Nov 01 10:31:25 2015 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,78 +0,0 @@
-
-    in Images or PDF documents (OSRA)
-    
-        osra
-        openbabel
-        graphicsmagick
-    
-    
- $outfile
-]]>
-    
-    
-        
-        
-            
-            
-        
-        
-        
-        
-
-    
-    
-        
-            
-                
-            
-        
-    
-    
-        
-            
-            
-            
-        
-        
-            
-            
-            
-        
-
-    
-    
-
-    
-
diff -r 70b28a917515 -r d323837e346d readme
--- a/readme	Sun Nov 01 10:31:25 2015 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,20 +0,0 @@
-OSRA: Optical Structure Recognition Application
-
-OSRA is a utility designed to convert graphical representations of chemical 
-structures, as they appear in journal articles, patent documents, textbooks, 
-trade magazines etc., into SMILES (Simplified Molecular Input Line Entry 
-Specification - see http://en.wikipedia.org/wiki/SMILES) or 
-SD files - a computer recognizable molecular structure format. 
-OSRA can read a document in any of the over 90 graphical formats parseable by 
-ImageMagick - including GIF, JPEG, PNG, TIFF, PDF, PS etc., and generate 
-the SMILES or SDF representation of the molecular structure images encountered 
-within that document.
-
-Note that any software designed for optical recognition is unlikely to be 
-perfect, and the output produced might, and probably will, contain errors, 
-so curation by a human knowledgeable in chemical structures is highly recommended.
-
-http://cactus.nci.nih.gov/osra/
-
-The wrapper comes with an automatic installation of all dependencies through the
-galaxy toolshed.
diff -r 70b28a917515 -r d323837e346d test-data/CID_3033.sdf
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CID_3033.sdf	Sun Nov 01 10:33:40 2015 -0500
@@ -0,0 +1,271 @@
+3033
+  -OEChem-08231107463D
+
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+    4.4203   -0.3324    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
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+M  END
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+
+> 
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+
+> 
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+
+$$$$
+
diff -r 70b28a917515 -r d323837e346d test-data/confab_on_CID3033.sdf
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/confab_on_CID3033.sdf	Sun Nov 01 10:33:40 2015 -0500
@@ -0,0 +1,270 @@
+214.7
+ OpenBabel06291213403D
+
+ 30 31  0  0  0  0  0  0  0  0999 V2000
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+7615 1 18201433675414973908
+77492 1 18272651289913926852
+81228 2 17968373550240022809
+9709674 26 17896035610527288590
+
+>  
+378.03
+7.01
+2.75
+1.77
+0.78
+1.58
+0.3
+0.41
+1.94
+-1.08
+1.9
+-8.69
+11.04
+2.58
+
+>  
+790.335
+
+>  
+214.7
+
+>  
+2
+5
+255
+
+$$$$
diff -r 70b28a917515 -r d323837e346d test_data/2008001635_153_chem.png
Binary file test_data/2008001635_153_chem.png has changed
diff -r 70b28a917515 -r d323837e346d test_data/2008001635_153_chem.smi
--- a/test_data/2008001635_153_chem.smi	Sun Nov 01 10:31:25 2015 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,1 +0,0 @@
-CCC(c1ccc(cc1)Br)OCCCO
diff -r 70b28a917515 -r d323837e346d test_data/CID_2244.png
Binary file test_data/CID_2244.png has changed
diff -r 70b28a917515 -r d323837e346d test_data/CID_2244.sdf
--- a/test_data/CID_2244.sdf	Sun Nov 01 10:31:25 2015 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,155 +0,0 @@
-2244
-  -OEChem-05151212332D
-
- 21 21  0     0  0  0  0  0  0999 V2000
-    3.7320   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3301    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8660   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.0611   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8671   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.4641   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8671   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3301    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  5  1  0  0  0  0
-  1 12  1  0  0  0  0
-  2 11  1  0  0  0  0
-  2 21  1  0  0  0  0
-  3 11  2  0  0  0  0
-  4 12  2  0  0  0  0
-  5  6  1  0  0  0  0
-  5  7  2  0  0  0  0
-  6  8  2  0  0  0  0
-  6 11  1  0  0  0  0
-  7  9  1  0  0  0  0
-  7 14  1  0  0  0  0
-  8 10  1  0  0  0  0
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-  9 10  2  0  0  0  0
-  9 16  1  0  0  0  0
- 10 17  1  0  0  0  0
- 12 13  1  0  0  0  0
- 13 18  1  0  0  0  0
- 13 19  1  0  0  0  0
- 13 20  1  0  0  0  0
-M  END
-> 
-2244
-
-> 
-1
-
-> 
-212
-
-> 
-4
-
-> 
-1
-
-> 
-3
-
-> 
-AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
-
-> 
-2-acetoxybenzoic acid
-
-> 
-2-acetyloxybenzoic acid
-
-> 
-2-acetyloxybenzoic acid
-
-> 
-2-acetyloxybenzoic acid
-
-> 
-2-acetoxybenzoic acid
-
-> 
-InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
-
-> 
-BSYNRYMUTXBXSQ-UHFFFAOYSA-N
-
-> 
-1.2
-
-> 
-180.042259
-
-> 
-C9H8O4
-
-> 
-180.15742
-
-> 
-CC(=O)OC1=CC=CC=C1C(=O)O
-
-> 
-CC(=O)OC1=CC=CC=C1C(=O)O
-
-> 
-63.6
-
-> 
-180.042259
-
-> 
-0
-
-> 
-13
-
-> 
-0
-
-> 
-0
-
-> 
-0
-
-> 
-0
-
-> 
-0
-
-> 
-1
-
-> 
-1
-
-> 
-1
-5
-255
-
-> 
-5  6  8
-5  7  8
-6  8  8
-7  9  8
-8  10  8
-9  10  8
-
-$$$$
-
diff -r 70b28a917515 -r d323837e346d tool_dependencies.xml
--- a/tool_dependencies.xml	Sun Nov 01 10:31:25 2015 -0500
+++ b/tool_dependencies.xml	Sun Nov 01 10:33:40 2015 -0500
@@ -1,74 +1,30 @@
 
 
-    
-        
+    
+        
     
-    
-        
-    
-    
+    
         
             
-                
-                http://downloads.sourceforge.net/project/osra/osra/2.0.0/osra-2.0.0.tgz
+                https://github.com/bgruening/confab/archive/1.0.1.tar.gz
 
                 
                 
-                    
-                        
-                    
-                    
-                        
+                    
+                        
                     
                 
 
-                
-                http://potrace.sourceforge.net/download/1.11/potrace-1.11.tar.gz
-                tar xfvz potrace-1.11.tar.gz && cd potrace-1.11 && ./configure --with-libpotrace --prefix=$INSTALL_DIR/potrace/build && make && make install
-
-                
-                
-                http://downloads.sourceforge.net/project/osra/gocr-patched/gocr-0.50pre-patched.tgz
-                tar xfvz gocr-0.50pre-patched.tgz && cd gocr-0.50pre-patched && ./configure --prefix=$INSTALL_DIR/gocr/build && make libs && make all install
-
-
-                
-                http://downloads.sourceforge.net/project/tclap/tclap-1.2.1.tar.gz
-                tar xfvz tclap-1.2.1.tar.gz && cd tclap-1.2.1 && ./configure --prefix=$INSTALL_DIR/tclap/build && make && make install
-
-                
-                http://mirror.checkdomain.de/gnu/ocrad/ocrad-0.21.tar.gz
-                tar xfvz ocrad-0.21.tar.gz && cd ocrad-0.21 && ./configure --prefix=$INSTALL_DIR/ocrad/build && make && make install
-
-                
-                https://launchpad.net/cuneiform-linux/1.1/1.1/+download/cuneiform-linux-1.1.0.tar.bz2
-                tar xfvj cuneiform-linux-1.1.0.tar.bz2 && cd cuneiform-linux-1.1.0 && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/cuneiform/build/ && make && make install
-
-                
-                
-                export PATH=$PATH:$GRAPHICSMAGICK_ROOT_DIR/bin/ &&
-                    ./configure --with-tclap-include=$INSTALL_DIR/tclap/build/include/ --with-potrace-include=$INSTALL_DIR/potrace/build/include/ --with-potrace-lib=$INSTALL_DIR/potrace/build/lib/ --with-gocr-include=$INSTALL_DIR/gocr/build/include/gocr/ --with-gocr-lib=$INSTALL_DIR/gocr/build/lib/ --with-ocrad-include=$INSTALL_DIR/ocrad/build/include/ --with-ocrad-lib=$INSTALL_DIR/ocrad/build/lib/ --with-cuneiform-include=$INSTALL_DIR/cuneiform/build/include/ --with-cuneiform --with-cuneiform-lib=$INSTALL_DIR/cuneiform/build/install/lib/ --with-openbabel-include=$OPENBABEL_INCLUDE_DIR/openbabel-2.0/ --with-openbabel-lib=$OPENBABEL_LIB_DIR --with-graphicsmagick-lib=$GRAPHICSMAGICK_ROOT_DIR/lib/ --with-graphicsmagick-include=$GRAPHICSMAGICK_ROOT_DIR/include/GraphicsMagick/ --prefix=$INSTALL_DIR 
+                cmake . -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR -DEIGEN2_INCLUDE_DIR=$EIGEN2_SOURCE_PATH
                 make
                 make install
-
-                rm $INSTALL_DIR/tclap/ -r
-                
-                rm $INSTALL_DIR/gocr/ -r
-                rm $INSTALL_DIR/ocrad/ -r
-                rm $INSTALL_DIR/cuneiform/ -r
-
                 
-                    $ENV[GRAPHICSMAGICK_ROOT_DIR]/lib/
-                    $INSTALL_DIR/potrace/build/lib/
                     $INSTALL_DIR/bin
-                    
-                    $INSTALL_DIR/share
+                    $INSTALL_DIR/share/openbabel
+                    $INSTALL_DIR/lib/openbabel/2.2.99
                 
             
         
-        We still have a handfull of requirements
+        Compiling Confab requires g++, CMake 2.4+. Optional but required for a few features is libxml2 and zlib.