diff --git a/Code/CompleteJamroot.py b/Code/CompleteJamroot.py new file mode 100644 index 000000000..3def3da8e --- /dev/null +++ b/Code/CompleteJamroot.py @@ -0,0 +1,11 @@ +import os,sys +try: + import numpy +except ImportError: + print >>sys.stderr,"ERROR: numpy module not found.\nThe RDKit python wrappers will not build correctly, but the rest of the code should be fine." + sys.exit(0) + +incDir = os.path.join(os.path.split(numpy.__file__)[0],'core','include') +inD = file('Jamroot.in','r').read() +print >>file('Jamroot','w+'),inD.replace('NUMPY_INCLUDE_DIR',incDir) + diff --git a/Code/Jamroot.in b/Code/Jamroot.in new file mode 100644 index 000000000..9fe5c4957 --- /dev/null +++ b/Code/Jamroot.in @@ -0,0 +1,85 @@ +import os ; +local BOOSTHOME = [ os.environ BOOSTHOME ] ; +local RDBASE = [ os.environ RDBASE ] ; + +# make sure all executables end in .exe: +import type : change-generated-target-suffix ; +type.change-generated-target-suffix EXE : linux : exe ; +type.change-generated-target-suffix EXE : darwin : exe ; + +# Specify the path to the Boost project. +use-project boost + : $(BOOSTHOME) ; +use-project RDKit_Externals + : $(RDBASE)/External ; + + +project RDKit + : requirements . multi + $(BOOSTHOME) + $(RDBASE)/External/Lapack++/include + $(RDBASE)/External/vflib-2.0/include + gcc:-Wno-unused-function + darwin:-Wno-unused-function + gcc:-fno-strict-aliasing + msvc:WIN32 + NUMPY_INCLUDE_DIR + 64:-fPIC + # RDK_USELAPACKPP #<- uncomment this to use lapack++ + windows:BOOST_NUMERIC_BINDINGS_USE_CLAPACK + msvc:_CRT_SECURE_NO_DEPRECATE + : default-build release ; + + +alias all-libraries : Catalogs DistGeom ForceField DataManip/MetricMatrixCalc DataStructs Geometry Query RDBoost RDGeneral Numerics SimDivPickers ChemicalFeatures GraphMol +; + + +alias all-wrappers : RDBoost/Wrap + DataStructs/Wrap + Geometry/Wrap + ML/Cluster/Murtagh ML/InfoTheory/Wrap ML/Data ML/FeatureSelect/Wrap + DataManip/MetricMatrixCalc/Wrap + SimDivPickers/Wrap + ForceField/Wrap + DistGeom/Wrap + Numerics/Alignment/Wrap + ChemicalFeatures/Wrap + GraphMol//all-wrappers + ; + + +alias nonmol-libraries : Catalogs DistGeom ForceField DataManip/MetricMatrixCalc DataStructs Geometry Query RDBoost RDGeneral Numerics SimDivPickers ChemicalFeatures +; + +alias nonmol-wrappers : RDBoost/Wrap + DataStructs/Wrap + Geometry/Wrap + ML/Cluster/Murtagh ML/InfoTheory/Wrap ML/Data ML/FeatureSelect/Wrap + DataManip/MetricMatrixCalc/Wrap + SimDivPickers/Wrap + ForceField/Wrap + DistGeom/Wrap + Numerics/Alignment/Wrap + ChemicalFeatures/Wrap + ; + + + +lib lapack + : + : lapack + windows:$(RDBASE)/External/Lapack/win32/LAPACK.lib + : + ; +lib blas + : + : blas + windows:$(RDBASE)/External/Lapack/win32/BLAS.lib + : + ; +# if you want to use Lapack++, use this version: +#alias lapacklibs : /RDKit_Externals//Lapack++ lapack blas ; +alias lapacklibs : lapack blas ; +alias vflib : /RDKit_Externals//vflib ; +