# HG changeset patch # User Dave Bouvier # Date 1384961680 18000 # Node ID 7f16481a1462b16caaea08f8a68391bd87abdee3 # Parent 886b67f8694d7c5c150d00c84a2b742bde03a88e# Parent 207d85f220c132bb870380142b6bbd910137e061 Merged 28. diff -r 207d85f220c1 -r 7f16481a1462 osra.py --- a/osra.py Mon May 27 13:30:02 2013 +0200 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,26 +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[6]): - # 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 - -subprocess.call(sys.argv[1:], stdout=sys.stdout) - - diff -r 207d85f220c1 -r 7f16481a1462 osra.xml --- a/osra.xml Mon May 27 13:30:02 2013 +0200 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,46 +0,0 @@ - - in Images or PDF documents (OSRA) - - osra - - - ## OSRA_DATA_FILES is set during the toolshed Installation - ## if it is not set, use the standard configuration and hope the best - osra.py -f $oformat $infile - -l \$OSRA_DATA_FILES/spelling.txt -a \$OSRA_DATA_FILES/superatom.txt - - ## further additions of OSRA parameter should go after -l and -a - ## because -l and -a can be removed by the python wrapper - - > $outfile - - - - - - - - - - - - - - - - - - - - - - - - -**What it does** - -OSRA detects molecules in images and converts them to standard molecule formats. - - - - diff -r 207d85f220c1 -r 7f16481a1462 readme --- a/readme Mon May 27 13:30:02 2013 +0200 +++ /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 207d85f220c1 -r 7f16481a1462 repository_dependencies.xml --- a/repository_dependencies.xml Mon May 27 13:30:02 2013 +0200 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,4 +0,0 @@ - - - - diff -r 207d85f220c1 -r 7f16481a1462 test_data/CID_2244.png Binary file test_data/CID_2244.png has changed diff -r 207d85f220c1 -r 7f16481a1462 test_data/CID_2244.sdf --- a/test_data/CID_2244.sdf Mon May 27 13:30:02 2013 +0200 +++ /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 - 8 15 1 0 0 0 0 - 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 207d85f220c1 -r 7f16481a1462 tool_dependencies.xml --- a/tool_dependencies.xml Mon May 27 13:30:02 2013 +0200 +++ b/tool_dependencies.xml Wed Nov 20 10:34:40 2013 -0500 @@ -1,64 +1,95 @@ + - - + + + + + - - + + - + + + + + + + - http://downloads.sourceforge.net/project/osra/osra/2.0.0/osra-2.0.0.tgz - + + + + + + + + + + http://search.cpan.org/CPAN/authors/id/T/TO/TODDR/XML-Parser-2.41.tar.gz + + http://search.cpan.org/CPAN/authors/id/L/LD/LDS/CGI.pm-3.43.tar.gz + + .. + https://downloads.sourceforge.net/project/sashimi/Trans-Proteomic%20Pipeline%20%28TPP%29/TPP%20v4.6%20%28occupy%29%20rev%203/TPP-4.6.3.tgz + - - + + - - + + + + + - wget http://potrace.sourceforge.net/download/potrace-1.11.tar.gz - tar xfvz potrace-1.11.tar.gz && cd potrace-1.11 && ./configure --with-libpotrace --prefix=$INSTALL_DIR/potrace/build && make && make install - - wget http://downloads.sourceforge.net/project/osra/gocr-patched/gocr-0.50pre-patched.tgz - tar xfvz gocr-0.50pre-patched.tgz && cd gocr-0.50pre-patched && ./configure --prefix=$INSTALL_DIR/gocr/build && make libs && make all install - - - - wget 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=$INSTALL_DIR/tclap/build && make && make install - - - wget http://mirror.checkdomain.de/gnu/ocrad/ocrad-0.21.tar.gz - tar xfvz ocrad-0.21.tar.gz && cd ocrad-0.21 && ./configure --prefix=$INSTALL_DIR/ocrad/build && make && make install - - - wget 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=$INSTALL_DIR/cuneiform/build/ && make && make install + tar xfz TPP-4.6.3.tgz + + https://github.com/bgruening/download_store/raw/master/htmldoc/htmldoc_1.8.27-8ubuntu1.debian.tar.gz + rm ./TPP-4.6.3/trans_proteomic_pipeline/extern/htmldoc.tgz + mv htmldoc_1.8.27-8ubuntu1.debian.tar.gz ./TPP-4.6.3/trans_proteomic_pipeline/extern/htmldoc.tgz + + ./TPP-4.6.3/trans_proteomic_pipeline/src/ + echo 'TPP_ROOT=$INSTALL_DIR/tpp/' > Makefile.config.incl + echo 'TPP_WEB=/tpp/' >> Makefile.config.incl + echo 'CGI_USER_DIR=$INSTALL_DIR/cgi-bin/' >> Makefile.config.incl - - - export PATH=$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=$INSTALL_DIR/cuneiform/build/install/include/ --with-cuneiform --with-cuneiform-lib=$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 - make - make install + + sed -i -e 's/qw(.*) /(&) /' ../perl/tpp_models.pl + sed -i -e 's/qw(.*) /(&) /' ../CGI/show_nspbin.pl + sed -i -e 's/qw(.*) /(&) /' ../perl/exporTPP.pl - rm $INSTALL_DIR/tclap/ -r - - rm $INSTALL_DIR/gocr/ -r - rm $INSTALL_DIR/ocrad/ -r - rm $INSTALL_DIR/cuneiform/ -r - + export PERL5LIB=$INSTALL_DIR/lib/perl5/:$PERL5LIB && export PATH=$PERL_ROOT_DIR/bin/:$PATH && export PERL5LIB=$PERL_ROOT_DIR/lib/perl5:$PERL5LIB && make + make install - $GRAPHICSMAGICK_ROOT_DIR/lib/ - $INSTALL_DIR/potrace/build/lib/ - $INSTALL_DIR/bin - - $INSTALL_DIR/share + $INSTALL_DIR/tpp/bin + $INSTALL_DIR/lib/perl5 + $INSTALL_DIR - We still have a handfull of requirements + + Installs and complils the trans proteomic pipeline in version 4.6.3. + The Trans-Proteomic Pipeline (TPP) is a collection of integrated tools for MS/MS proteomics, developed at the SPC. + + http://tools.proteomecenter.org/ + + Dependencies: e2fslibs-dev (e2fsprogs-devel) + + PATH will be set. + TPP_ROOT_PATH will point to the root path of the installation. +