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https://github.com/rdkit/rdkit.git
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5e012ab8d2
* patched the Makefile * Updated PG cartridges README * Updated PG cartridges README, link fix * Update README * Update README Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
111 lines
4.0 KiB
Makefile
111 lines
4.0 KiB
Makefile
# -------------------------
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# Variables used and default values:
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# USE_INCHI enables InChI functions; requires rdkit built with inchi support:
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#USE_INCHI=0
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# USE_AVALON enables the avalon fingerprint; requires rdkit built with avalon support:
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#USE_AVALON=0
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# USE_THREADS links against boost.system; required with non-ancient boost versions if inchi is enabled or the rdkit is built with threadsafe SSS:
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#USE_THREADS=0
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# STATIC_LINK links against the static RDKit libraries:
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#STATIC_LINK=1
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# -------------------------
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RDKIT=$(RDBASE)
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ifeq ($(USE_INCHI),1)
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INCHILIBS=-lRDKitRDInchiLib -lRDKitInchi
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INCHIFLAGS=-I${RDKIT}/External -DBUILD_INCHI_SUPPORT
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INCHIREGRESS=inchi
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USE_THREADS=1
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endif
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ifeq ($(USE_AVALON),1)
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AVALONLIBS=-lAvalonLib -lavalon_clib
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AVALONFLAGS=-I${RDKIT}/External -DBUILD_AVALON_SUPPORT
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AVALONREGRESS=avalon
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endif
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POPCOUNTFLAGS=-DUSE_BUILTIN_POPCOUNT -mpopcnt
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ifeq ($(USE_THREADS),1)
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THREADLIBS=-L${BOOSTHOME}/lib -lboost_thread -lboost_system
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endif
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RDKLIBS = ${AVALONLIBS} ${INCHILIBS} -lRDKitMolDraw2D -lRDKitMolTransforms -lRDKitMolHash -lRDKitFMCS -lRDKitChemReactions -lRDKitChemTransforms -lRDKitFileParsers -lRDKitSmilesParse -lRDKitFingerprints -lRDKitSubgraphs -lRDKitDescriptors -lRDKitPartialCharges -lRDKitSubstructMatch -lRDKitGraphMol -lRDKitEigenSolvers -lRDKitDataStructs -lRDKitDepictor -lRDKitRDGeometryLib -lRDKitRDGeneral
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ifeq ($(STATIC_LINK),0)
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SHLIB_LINK += -L${RDKIT}/lib -Wl,-rpath,'${RDKIT}/lib' ${RDKLIBS}
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else
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SHLIB_LINK += -L${RDKIT}/lib $(addsuffix _static,${RDKLIBS})
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endif
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ifndef BOOSTHOME
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BOOSTHOME=/usr/local
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endif
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SHLIB_LINK += -pthread
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SHLIB_LINK += ${THREADLIBS}
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PG_CPPFLAGS = -I${BOOSTHOME}/include -I${RDKIT}/Code -DRDKITVER='"007300"' ${AVALONFLAGS} ${INCHIFLAGS} ${POPCOUNTFLAGS}
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CPLUSPLUSFLAGS = $(filter-out -fexcess-precision=standard -Wmissing-prototypes -Wdeclaration-after-statement, $(CFLAGS))
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CPLUSPLUSFLAGS += -Wno-unused-function
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#CPLUSPLUSFLAGS += -march=native
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CPLUSPLUSFLAGS += $(PG_CPPFLAGS)
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CPLUSPLUSFLAGS := $(filter-out -fexcess-precision=standard,$(CPLUSPLUSFLAGS))
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EXTENSION = rdkit
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EXTVERSION = $(shell grep default_version $(EXTENSION).control | sed -e "s/default_version[[:space:]]*=[[:space:]]*'\([^']*\)'/\1/")
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PG_CONFIG = pg_config
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MODULE_big = rdkit
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OBJS = rdkit_io.o mol_op.o bfp_op.o sfp_op.o rxn_op.o rdkit_gist.o bfp_gist.o bfp_gin.o low_gist.o guc.o cache.o adapter.o bitstring.o
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PGXS := $(shell $(PG_CONFIG) --pgxs)
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PG95 = $(shell $(PG_CONFIG) --version | grep -qE " 9\.[1-4]" && echo no || echo yes)
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PG92 = $(shell $(PG_CONFIG) --version | grep -qE " 9\.[1-2]" && echo yes || echo no)
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all: $(EXTENSION)--$(EXTVERSION).sql
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ifeq ($(PG95),yes)
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$(EXTENSION)--$(EXTVERSION).sql: $(EXTENSION).sql.in
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sed -e's/@RDKIT_PG_BFP_GIST_FETCH@/FUNCTION 9 gbfp_fetch (internal),/;' \
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-e's/@RDKIT_GIN_BFP_TRICONSISTENT@/FUNCTION 6 gin_bfp_triconsistent(internal, int2, bfp, int4, internal, internal, internal),/' \
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$< > $@
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cp $< $@
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else
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ifeq ($(PG92),no)
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$(EXTENSION)--$(EXTVERSION).sql: $(EXTENSION).sql.in
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sed -e's/@RDKIT_PG_BFP_GIST_FETCH@//;' \
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-e's/@RDKIT_GIN_BFP_TRICONSISTENT@/FUNCTION 6 gin_bfp_triconsistent(internal, int2, bfp, int4, internal, internal, internal),/' \
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$< > $@
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else
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$(EXTENSION)--$(EXTVERSION).sql: $(EXTENSION).sql.in
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sed -e's/@RDKIT_PG_BFP_GIST_FETCH@//;' \
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-e's/@RDKIT_GIN_BFP_TRICONSISTENT@//;' \
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$< > $@
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endif
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endif
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REGRESS = rdkit-91 props btree molgist bfpgist-91 bfpgin sfpgist slfpgist fps reaction ${INCHIREGRESS} ${AVALONREGRESS}
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DATA = $(EXTENSION)--$(EXTVERSION).sql
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EXTRA_CLEAN = $(EXTENSION)--$(EXTVERSION).sql
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include $(PGXS)
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# save our current CC value:
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OCC := $(CC)
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# and then change the defn of CC so that we'll link with g++
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CC = $(CXX)
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# we build .c files using this original defn:
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%.o : %.c
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$(OCC) $(CFLAGS) $(CPPFLAGS) -fPIC -c -o $@ $<
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%.o : %.cpp
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$(CXX) $(CPLUSPLUSFLAGS) $(CPPFLAGS) -fPIC -c -o $@ $<
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COMPILE.cxx.bc = $(CLANG) -xc++ -Wno-ignored-attributes $(BITCODE_CXXFLAGS) $(CPPFLAGS) -emit-llvm -c
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%.bc : %.cpp
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$(COMPILE.cxx.bc) -o $@ $<
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$(LLVM_BINPATH)/opt -module-summary -f $@ -o $@
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