From owner-svn-ports-all@freebsd.org Thu Mar 29 06:35:59 2018 Return-Path: Delivered-To: svn-ports-all@mailman.ysv.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mailman.ysv.freebsd.org (Postfix) with ESMTP id D53B6F521C9; Thu, 29 Mar 2018 06:35:58 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client CN "mxrelay.nyi.freebsd.org", Issuer "Let's Encrypt Authority X3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 87C1D7D8B2; Thu, 29 Mar 2018 06:35:58 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from repo.freebsd.org (repo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:0]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id 8267D1642F; Thu, 29 Mar 2018 06:35:58 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from repo.freebsd.org ([127.0.1.37]) by repo.freebsd.org (8.15.2/8.15.2) with ESMTP id w2T6Zwhk088695; Thu, 29 Mar 2018 06:35:58 GMT (envelope-from yuri@FreeBSD.org) Received: (from yuri@localhost) by repo.freebsd.org (8.15.2/8.15.2/Submit) id w2T6Zwxx088693; Thu, 29 Mar 2018 06:35:58 GMT (envelope-from yuri@FreeBSD.org) Message-Id: <201803290635.w2T6Zwxx088693@repo.freebsd.org> X-Authentication-Warning: repo.freebsd.org: yuri set sender to yuri@FreeBSD.org using -f From: Yuri Victorovich Date: Thu, 29 Mar 2018 06:35:58 +0000 (UTC) To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r465867 - head/science/rdkit X-SVN-Group: ports-head X-SVN-Commit-Author: yuri X-SVN-Commit-Paths: head/science/rdkit X-SVN-Commit-Revision: 465867 X-SVN-Commit-Repository: ports MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit X-BeenThere: svn-ports-all@freebsd.org X-Mailman-Version: 2.1.25 Precedence: list List-Id: SVN commit messages for the ports tree List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Thu, 29 Mar 2018 06:35:59 -0000 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 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 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+%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/chemutils.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/comhack.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/fileutils.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/listutils.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/retest.txt +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/spiral.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/test1.gif +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/test2.gif +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/test3.gif lib/rdkit-config-version.cmake lib/rdkit-config.cmake lib/rdkit-targets-%%CMAKE_BUILD_TYPE%%.cmake @@ -512,5 +953,15 @@ lib/rdkit-targets.cmake %%DATADIR%%/Data/struchk/checkfgs.chk %%DATADIR%%/Data/struchk/checkfgs.opt %%DATADIR%%/Data/struchk/checkfgs.trn +%%PYTHON%%%%DATADIR%%/Projects/DbCLI/CreateDb.py +%%PYTHON%%%%DATADIR%%/Projects/DbCLI/SearchDb.py +%%PYTHON%%%%DATADIR%%/Projects/DbCLI/TestDbCLI.py +%%PYTHON%%%%DATADIR%%/Projects/DbCLI/moe_like.dsc +%%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/README +%%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/bzr.2.smi +%%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/bzr.sdf +%%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/bzr.smi +%%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/bzr_q1.mol +%%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/pubchem.200.sdf %%DATADIR%%/README %%DATADIR%%/license.txt