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PORTNAME= rdkit
DISTVERSIONPREFIX= Release_
DISTVERSION= 2024_09_4
PORTREVISION= 1
CATEGORIES= science
MASTER_SITES= LOCAL/yuri/:font # unstable, changing font file: https://fonts.google.com/download?family=Comic%20Neue&dummy=/:font
DISTFILES= ComicNeue-Regular.ttf:font
DIST_SUBDIR= ${PORTNAME}-${PORTVERSION}
EXTRACT_ONLY= ${DISTFILES:C/:.*//:N*.ttf}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Collection of cheminformatics and machine-learning software
WWW= https://www.rdkit.org/ \
https://github.com/rdkit/rdkit
LICENSE= BSD3CLAUSE
LICENSE_FILE= ${WRKSRC}/license.txt
BROKEN_FreeBSD_15_aarch64= clang-17 crashes, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=272652
BROKEN_FreeBSD_15_amd64= clang-17 crashes, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=272652
BROKEN_FreeBSD_15_i386= clang-17 crashes, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=272652
BUILD_DEPENDS= catch>0:devel/catch \
flex:textproc/flex \
rapidjson>=0:devel/rapidjson
LIB_DEPENDS= libboost_system.so:devel/boost-libs \
libcoordgen.so:science/coordgenlibs \
libfreetype.so:print/freetype2 \
libmaeparser.so:science/maeparser
USES= bison:build cmake:testing compiler:c++11-lang eigen:3 python
USE_GITHUB= yes
GH_TUPLE= rareylab:RingDecomposerLib:v1.1.3_rdkit:RingDecomposerLib/External/RingFamilies/RingDecomposerLib
GH_TUPLE+= ncbi:pubchem-align3d:daefab3:align3d/External/pubchem_shape/pubchem-align3d
USE_LDCONFIG= yes
CMAKE_OFF= RDK_INSTALL_INTREE RDK_USE_FLEXBISON \
RDK_INSTALL_STATIC_LIBS RDK_SWIG_STATIC RDK_PGSQL_STATIC \
RDK_OPTIMIZE_NATIVE \
RDK_BUILD_CPP_TESTS
CMAKE_ARGS= -DCATCH_DIR=${LOCALBASE}/include/catch2
CFLAGS+= -D_GNU_SOURCE
CXXFLAGS+= -D_GNU_SOURCE
DATADIR= ${PREFIX}/share/RDKit
DOCSDIR= ${PREFIX}/share/doc/RDKit
# RDBASE=${STAGEDIR}${PREFIX}
TEST_ENV= ${MAKE_ENV} \
RDBASE=${WRKSRC} \
PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} \
LD_LIBRARY_PATH=${STAGEDIR}${PREFIX}/lib
PLIST_SUB= SHLIB_VER=${PORTVERSION}
OPTIONS_DEFINE= DOCS PGSQL PYTHON
OPTIONS_DEFAULT= PYTHON
OPTIONS_SUB= yes
DOCS_CMAKE_BOOL= FREEBSD_INSTALL_DOCS
DOCS_CMAKE_ON= -DFREEBSD_DOCSDIR:PATH=${DOCSDIR}
PGSQL_USES= pgsql
PGSQL_DESC= Build the PostgreSQL cartridge
PGSQL_CMAKE_BOOL= RDK_BUILD_PGSQL
PYTHON_CMAKE_BOOL= RDK_BUILD_PYTHON_WRAPPERS
PYTHON_BUILD_DEPENDS= ${PYNUMPY}
PYTHON_LIB_DEPENDS= ${PY_BOOST}
PYTHON_RUN_DEPENDS= ${PYNUMPY} \
${PY_PILLOW} \
${PYTHON_PKGNAMEPREFIX}matplotlib>0:math/py-matplotlib@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}reportlab>0:print/py-reportlab@${PY_FLAVOR}
PORTDOCS= *
.include <bsd.port.options.mk>
.if ${ARCH} == powerpc || ${ARCH} == powerpc64
PLIST_SUB+= LITTLE_ENDIAN="@comment "
.else
PLIST_SUB+= LITTLE_ENDIAN=""
.endif
post-extract:
@${MKDIR} ${WRKSRC}/External/rapidjson-1.1.0
@cd ${WRKSRC}/External/rapidjson-1.1.0 && ${LN} -s ${LOCALBASE}/include/rapidjson include
@cd ${WRKSRC}/Data/Fonts && ${CP} ${DISTDIR}/${DIST_SUBDIR}/ComicNeue-Regular.ttf .
post-install-PGSQL-on:
@${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/postgresql/rdkit.so
# many tests fail, see https://github.com/rdkit/rdkit/issues/7779
.include <bsd.port.mk>
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