Package: rdkit # BOOST1.68 PINNED # Newer upstream versions fixed for python3, which is # the minimum for boost1.78 Version: 2017.09.3 Epoch: 1 Revision: 2 GCC: 4.0 UseMaxBuildJobs: true BuildDependsOnly: false Source: https://github.com/%n/%n/archive/Release_2017_09_3.tar.gz SourceRename: %n-%v.tar.gz Source-Checksum: SHA256(6a4d9e9eb0ca06cbcdc20505f0c6ea0b1167b4dcdf7d1185871ba16ce701a5f4) SourceDirectory: rdkit-Release_2017_09_3 Source2: http://www.inchi-trust.org/sites/default/files/inchi-1.04/INCHI-1-API.ZIP Source2-Checksum: SHA256(c187573c0f6a1fcd555393315383bd1f69563ee47bd43c898f17c473b7bb690a) 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: << bison-legacy, bison, flex << Depends: << %N-shlibs (= %e:%v-%r), boost1.68-nopython-shlibs, boost1.68-python27-shlibs, python27-shlibs, numpy-py27, sqlite3-shlibs, pil-py27 << BuildDepends: << boost1.68-python27, eigen3, fink-package-precedence, python27, numpy-py27, sqlite3-dev, cmake, swig, junit << SetCC: /usr/bin/gcc SetCXX: /usr/bin/g++ CompileScript: << #!/bin/sh -efv export RDBASE=$PWD NUMPROC="$(sysctl -n hw.ncpu)" mkdir build mkdir -p External/INCHI-API External/java_lib cp -r ../INCHI-1-API/INCHI_API/inchi_dll External/INCHI-API/src # cp %p/share/java/junit/junit.jar External/java_lib/. pushd build export BOOSTROOT=%p/opt/boost-1_68 cmake \ -DRDK_BUILD_INCHI_SUPPORT=ON \ -DINCHI_URL="" \ -DFLEX_EXECUTABLE:FILEPATH=/usr/bin/flex \ -DCMAKE_OSX_SYSROOT:PATH="/" \ -DCMAKE_OSX_DEPLOYMENT_TARGET:STRING="" \ -DCMAKE_INSTALL_PREFIX=%p \ -DCMAKE_INSTALL_NAME_DIR=%p/lib/%n \ -DCMAKE_PREFIX_PATH=%p \ -DBOOST_LIBRARYDIR="$BOOSTROOT/lib" \ -DBOOST_ROOT="$BOOSTROOT" \ -DBoost_PYTHON_LIBRARY_RELEASE:FILEPATH="$BOOSTROOT/lib/libboost_python27-mt.dylib" \ -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 \ .. #-DRDK_BUILD_SWIG_WRAPPERS=ON make -j $NUMPROC install popd fink-package-precedence --depfile-ext='\.d' --prohibit-bdep=rdkit-dev . << InstallScript: << #!/bin/sh -efv mkdir -p %i/lib/python2.7/site-packages perl -pi -e 's|import Image|from PIL import Image|g' rdkit/sping/PIL/pidPIL.py 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 cp -R Contrib/PBF %i/include/%n/. cp -R External/AvalonTools %i/include/%n/. cp -R External/INCHI-API %i/include/%n/. # pymol module is already included in pymol << SplitOff: << Package: %N-shlibs Depends: << boost1.68-nopython-shlibs, boost1.68-python27-shlibs, python27-shlibs << Description: The rdkit dynamic libraries Files:<< lib/%N/*.%v.dylib lib/%N/*.1.dylib << Shlibs: << %p/lib/%N/libRDKitAlignment.1.dylib 1.0.0 %n (>= 2016.03.1-1) %p/lib/%N/libRDKitCatalogs.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitChemReactions.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitChemTransforms.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitChemicalFeatures.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitDataStructs.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitDepictor.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitDescriptors.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitDistGeomHelpers.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitDistGeometry.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitEigenSolvers.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitFileParsers.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitFingerprints.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitFMCS.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitForceField.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitForceFieldHelpers.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitFragCatalog.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitGraphMol.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitInfoTheory.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitMolAlign.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitMolCatalog.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitMolChemicalFeatures.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitMolTransforms.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitOptimizer.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitPartialCharges.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitRDBoost.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitRDGeneral.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitRDGeometryLib.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitShapeHelpers.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitSimDivPickers.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitSLNParse.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitSmilesParse.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitSubgraphs.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitSubstructMatch.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKithc.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitInchi.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitRDInchiLib.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitFilterCatalog.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitMMPA.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitMolDraw2D.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitMolHash.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitReducedGraphs.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitRGroupDecomposition.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitStructChecker.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitSubstructLibrary.1.dylib 1.0.0 %n (>= 2017.09.1-1) %p/lib/%N/libRDKitTrajectory.1.dylib 1.0.0 %n (>= 2017.09.1-1) << DocFiles: license.txt README License: BSD << SplitOff2: << Package: %N-dev BuildDependsOnly: true Description: The 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