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|
PORTNAME= rdkit
DISTVERSIONPREFIX= Release_
DISTVERSION= 2025_09_2
CATEGORIES= science
MASTER_SITES= https://github.com/schrodinger/maeparser/archive/:maeparser \
https://github.com/schrodinger/coordgenlibs/archive/:coordgen \
https://codeload.github.com/Glysade/chemdraw/tar.gz/refs/tags/:chemdraw \
https://github.com/Tencent/rapidjson/archive/:rapidjson \
LOCAL/yuri/:font # unstable, changing font file: https://fonts.google.com/download?family=Comic%20Neue&dummy=/:font
DISTFILES= v${MAEPARSER_VERSION}.tar.gz:maeparser \
v${COORDGEN_VERSION}.tar.gz:coordgen \
v${CHEMDRAW_VERSION}:chemdraw \
v${RAPIDJSON_VERSION}.tar.gz:rapidjson \
ComicNeue-Regular.ttf:font
DIST_SUBDIR= ${PORTNAME}-${PORTVERSION}
EXTRACT_ONLY= ${DISTFILES:C/:.*//:Nv*: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= ${WRKSRC}/license.txt
BROKEN_FreeBSD_16_amd64= clang crashes, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=272652
BUILD_DEPENDS= catch>0:devel/catch \
flex:textproc/flex
LIB_DEPENDS= libboost_thread.so:devel/boost-libs \
libfreetype.so:print/freetype2
USES= bison:build cmake:testing compiler:c++11-lang eigen:3 gnome pkgconfig python
USE_GNOME= cairo
USE_LDCONFIG= yes
USE_GITHUB= yes
GH_TUPLE= rareylab:RingDecomposerLib:v1.1.3_rdkit:RingDecomposerLib/External/RingFamilies/RingDecomposerLib
GH_TUPLE+= ncbi:pubchem-align3d:daefab3:align3d/External/pubchem_shape/pubchem-align3d \
aantron:better-enums:520d8ee:better_enums/better_enums
MAEPARSER_VERSION= 1.3.3
COORDGEN_VERSION= 3.0.2
CHEMDRAW_VERSION= 1.0.11
RAPIDJSON_VERSION= 1.1.0
CMAKE_ON= RDK_BUILD_CAIRO_SUPPORT
CMAKE_OFF= RDK_INSTALL_INTREE RDK_USE_FLEXBISON \
RDK_INSTALL_STATIC_LIBS RDK_SWIG_STATIC RDK_PGSQL_STATIC \
RDK_OPTIMIZE_NATIVE \
RDK_BUILD_CPP_TESTS
CMAKE_ARGS= -DCATCH_DIR=${LOCALBASE}/include/catch2
CFLAGS+= -D_GNU_SOURCE
CXXFLAGS+= -D_GNU_SOURCE
#-I${WRKSRC}/better_enums
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 .
@${CP} ${WRKSRC}/better_enums/enum.h ${WRKSRC}/Code/RDGeneral
post-patch:
# replace the URLs for fetched libs with the local file path to the distfiles, so that it can be used without internet access
@${REINPLACE_CMD} \
-e 's|https://github.com/schrodinger/maeparser/archive/|file://${DISTDIR}/${DIST_SUBDIR}/|g' \
${WRKSRC}/External/CoordGen/CMakeLists.txt
@${REINPLACE_CMD} \
-e 's|https://github.com/schrodinger/coordgenlibs/archive/|file://${DISTDIR}/${DIST_SUBDIR}/|g' \
${WRKSRC}/External/CoordGen/CMakeLists.txt
@${REINPLACE_CMD} \
-e 's|https://codeload.github.com/Glysade/chemdraw/tar.gz/refs/tags/|file://${DISTDIR}/${DIST_SUBDIR}/|g' \
${WRKSRC}/External/ChemDraw/CMakeLists.txt
@${REINPLACE_CMD} \
-e 's|https://github.com/Tencent/rapidjson/archive/|file://${DISTDIR}/${DIST_SUBDIR}/|g' \
${WRKSRC}/Code/GraphMol/MolInterchange/CMakeLists.txt
pre-build:
@${REINPLACE_CMD} \
-e 's|const SizeType length;|SizeType length;|g' \
${WRKSRC}/External/rapidjson/rapidjson-1.1.0/include/rapidjson/document.h
post-install:
@${RM} -f ${STAGEDIR}${PREFIX}/lib/libexpat.a
post-install-PGSQL-on:
@${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/postgresql/rdkit.so
# many tests fail, see https://github.com/rdkit/rdkit/issues/7779
# tests as of 2025_09_1: 65% tests passed, 24 tests failed out of 68
# tests as of 2025_09_2: 63% tests passed, 26 tests failed out of 70
.include <bsd.port.mk>
|
