Package: rdkit Version: 2012.12.1 Revision: 1 Distribution: 10.6, 10.7, 10.8 GCC: 4.0 BuildDependsOnly: false Source: mirror:sourceforge:rdkit/RDKit_2012_12_1.tgz Source-MD5: 36596b18ff71c70b04d25c43810c2b01 Source2: mirror:sourceforge:boost/boost_1_53_0.tar.bz2 Source2-MD5: a00d22605d5dbcfb4c9936a9b35bc4c2 Description: Cheminformatics and machine-learning software DescDetail: << A collection of cheminformatics and machine-learning software written in C++ and Python. Core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in a relational database and retrieved via substructure and similarity searches. << BuildConflicts: boost1.35.nopython, boost1.35.python26, boost1.35.python27, boost1.35.systempython, boost1.46.cmake, boost-jam, boost1.46.1.cmake Depends: %N-shlibs, python27-shlibs, numpy-py27, sqlite3-shlibs BuildDepends: python27, numpy-py27, sqlite3-dev, cmake CompileScript: << #!/bin/sh -efv # # First build a more current boost libboost_python library and we will put it in the rdkit # library subdirectory to avoid confusion # RDKIT_ROOT="$PWD" cd ../boost_1_53_0 BOOSTROOT="$PWD" ./bootstrap.sh --with-libraries="python,regex" --with-python-root=%p --with-python=%p/bin/python2.7 --prefix="$PWD" # ./b2 install --prefix="$BOOSTROOT" cd lib # Despite the above it links to the system python, so fix that and give it a proper instal name id install_name_tool -change /System/Library/Frameworks/Python.framework/Versions/2.7/Python %p/lib/python2.7/config/libpython2.7.dylib libboost_python.dylib install_name_tool -id %p/lib/rdkit/libboost_python.dylib libboost_python.dylib # # install_name_tool -change /System/Library/Frameworks/Python.framework/Versions/2.7/Python %p/lib/python2.7/config/libpython2.7.dylib libboost_regex.dylib install_name_tool -id %p/lib/rdkit/libboost_regex.dylib libboost_regex.dylib # # # Now for rdkit itself # cd "$RDKIT_ROOT" mkdir build cd build cmake -DCMAKE_INSTALL_PREFIX=%p -DCMAKE_INSTALL_NAME_DIR=%p/lib/%n -DCMAKE_PREFIX_PATH=%p -DBOOST_ROOT="$BOOSTROOT" -DBoost_NO_SYSTEM_PATHS=ON -DPYTHON_LIBRARY=%p/lib/python2.7/config/libpython2.7.dylib -DPYTHON_INCLUDE_DIR=%p/include/python2.7 -DPYTHON_EXECUTABLE=%p/bin/python2.7 .. # NUMPROC="$(sysctl -n hw.ncpu)" # make -j $NUMPROC install make install # # We only require the boost_python library and boost_regex library cp "$BOOSTROOT"/lib/libboost_python.dylib "$RDKIT_ROOT"/lib/libboost_python.dylib cp "$BOOSTROOT"/lib/libboost_regex.dylib "$RDKIT_ROOT"/lib/libboost_regex.dylib cp -R "$BOOSTROOT"/boost "$RDKIT_ROOT"/Code/. << InstallScript: << #!/bin/sh -efv mkdir -p %i/lib/python2.7/site-packages cp -R rdkit %i/lib/python2.7/site-packages/. mkdir -p %i/lib cp -R lib %i/lib/%n mkdir -p %i/include cp -R Code %i/include/%n << SplitOff: << Package: %N-shlibs Description: rdkit dynamic libraries Files:<< lib/%N/*.1.dylib lib/%N/libboost_python.dylib lib/%N/libboost_regex.dylib << Shlibs: << %p/lib/%N/libboost_python.dylib 0.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libboost_regex.dylib 0.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libAlignment.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libCatalogs.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libChemReactions.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libChemTransforms.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libChemicalFeatures.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libDataStructs.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libDepictor.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libDescriptors.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libDistGeomHelpers.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libDistGeometry.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libEigenSolvers.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libFileParsers.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libFingerprints.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libForceField.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libForceFieldHelpers.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libFragCatalog.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libGraphMol.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libMolAlign.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libMolCatalog.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libMolChemicalFeatures.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libMolTransforms.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libOptimizer.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libPartialCharges.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libRDBoost.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libRDGeneral.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libRDGeometryLib.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libShapeHelpers.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libSimDivPickers.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libSmilesParse.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libSubgraphs.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libSubstructMatch.1.dylib 1.0.0 %n (>= 2012.12.1-1) %p/lib/%N/libhc.1.dylib 1.0.0 %n (>= 2012.12.1-1) << DocFiles: license.txt README License: BSD << SplitOff2: << Package: %N-dev BuildDependsOnly: true Description: rdkit static libraries and headers Files:<< lib/%N/*.a include/%N/* << DocFiles: license.txt README License: BSD << License: BSD Maintainer: W. G. Scott Homepage: http://www.rdkit.org