Date: Thu, 29 Mar 2018 06:35:58 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r465867 - head/science/rdkit Message-ID: <201803290635.w2T6Zwxx088693@repo.freebsd.org>
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Author: yuri Date: Thu Mar 29 06:35:58 2018 New Revision: 465867 URL: https://svnweb.freebsd.org/changeset/ports/465867 Log: science/rdkit: Add python binding Modified: head/science/rdkit/Makefile head/science/rdkit/pkg-plist Modified: head/science/rdkit/Makefile ============================================================================== --- head/science/rdkit/Makefile Thu Mar 29 06:10:57 2018 (r465866) +++ head/science/rdkit/Makefile Thu Mar 29 06:35:58 2018 (r465867) @@ -3,8 +3,8 @@ PORTNAME= rdkit DISTVERSIONPREFIX= Release_ DISTVERSION= 2017_09_3 +PORTREVISION= 1 CATEGORIES= science -PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Collection of cheminformatics and machine-learning software @@ -15,21 +15,31 @@ LICENSE_FILE= ${WRKSRC}/license.txt BUILD_DEPENDS= flex:textproc/flex LIB_DEPENDS= libboost_system.so:devel/boost-libs -USES= bison:build cmake:outsource eigen:3 +USES= bison:build cmake:outsource eigen:3 python USE_GITHUB= yes USE_LDCONFIG= yes -CMAKE_OFF= RDK_BUILD_PYTHON_WRAPPERS RDK_INSTALL_INTREE RDK_USE_FLEXBISON \ +CMAKE_OFF= RDK_INSTALL_INTREE RDK_USE_FLEXBISON \ RDK_INSTALL_STATIC_LIBS RDK_SWIG_STATIC RDK_PGSQL_STATIC CMAKE_ARGS= -DFREEBSD_DOCSDIR:PATH=${DOCSDIR} DATADIR= ${PREFIX}/share/RDKit DOCSDIR= ${PREFIX}/share/doc/RDKit -OPTIONS_DEFINE= DOCS +PLIST_SUB= SHLIB_VER=${PORTVERSION} -PORTDOCS= * +OPTIONS_DEFINE= PYTHON DOCS +OPTIONS_DEFAULT= PYTHON +OPTIONS_SUB= yes -PLIST_SUB= SHLIB_VER=${PORTVERSION} +PYTHON_CMAKE_BOOL= RDK_BUILD_PYTHON_WRAPPERS +PYTHON_BUILD_DEPENDS= ${PYNUMPY} +PYTHON_LIB_DEPENDS= ${PY_BOOST} +PYTHON_RUN_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}matplotlib>0:math/py-matplotlib@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pillow>0:graphics/py-pillow@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}reportlab>0:print/py-reportlab@${PY_FLAVOR} + +PORTDOCS= * .include <bsd.port.mk> Modified: head/science/rdkit/pkg-plist ============================================================================== --- head/science/rdkit/pkg-plist Thu Mar 29 06:10:57 2018 (r465866) +++ head/science/rdkit/pkg-plist Thu Mar 29 06:35:58 2018 (r465867) @@ -233,6 +233,12 @@ include/rdkit/Query/QueryObjects.h include/rdkit/Query/RangeQuery.h include/rdkit/Query/SetQuery.h include/rdkit/Query/XOrQuery.h +%%PYTHON%%include/rdkit/RDBoost/PySequenceHolder.h +%%PYTHON%%include/rdkit/RDBoost/Wrap.h +%%PYTHON%%include/rdkit/RDBoost/boost_numpy.h +%%PYTHON%%include/rdkit/RDBoost/list_indexing_suite.hpp +%%PYTHON%%include/rdkit/RDBoost/python.h +%%PYTHON%%include/rdkit/RDBoost/python_streambuf.h include/rdkit/RDGeneral/BadFileException.h include/rdkit/RDGeneral/BoostEndInclude.h include/rdkit/RDGeneral/BoostStartInclude.h @@ -349,6 +355,9 @@ lib/libRDKitOptimizer.so.1.%%SHLIB_VER%% lib/libRDKitPartialCharges.so lib/libRDKitPartialCharges.so.1 lib/libRDKitPartialCharges.so.1.%%SHLIB_VER%% +%%PYTHON%%lib/libRDKitRDBoost.so +%%PYTHON%%lib/libRDKitRDBoost.so.1 +%%PYTHON%%lib/libRDKitRDBoost.so.1.%%SHLIB_VER%% lib/libRDKitRDGeneral.so lib/libRDKitRDGeneral.so.1 lib/libRDKitRDGeneral.so.1.%%SHLIB_VER%% @@ -391,6 +400,438 @@ lib/libRDKitTrajectory.so.1.%%SHLIB_VER%% lib/libRDKithc.so lib/libRDKithc.so.1 lib/libRDKithc.so.1.%%SHLIB_VER%% +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Avalon/__init__.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AllChem.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AtomPairs/Pairs.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AtomPairs/Sheridan.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AtomPairs/Torsions.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AtomPairs/Utils.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AtomPairs/__init__.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/BRICS.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/BuildFragmentCatalog.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/ChemUtils/AlignDepict.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/ChemUtils/BulkTester.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/ChemUtils/DescriptorUtilities.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/ChemUtils/SDFToCSV.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/ChemUtils/TemplateExpand.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/ChemUtils/__init__.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/ChemicalFeatures.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/ChemicalForceFields.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Crippen.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/DSViewer.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Descriptors.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Descriptors3D.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Draw/FreeSans.ttf +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Draw/IPythonConsole.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Draw/MolDrawing.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Draw/SimilarityMaps.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Draw/__init__.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Draw/aggCanvas.py 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