diff --git a/Code/Catalogs/Jamfile b/Code/Catalogs/Jamfile deleted file mode 100644 index 6f02893ad..000000000 --- a/Code/Catalogs/Jamfile +++ /dev/null @@ -1,12 +0,0 @@ -project Catalogs : : ; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib Catalogs : Catalog.cpp CatalogParams.cpp CatalogEntry.cpp : msvc:static ; #static ; -install lib-install : Catalogs : $(RDBASE)/bin ; - - - - diff --git a/Code/ChemicalFeatures/Jamfile b/Code/ChemicalFeatures/Jamfile deleted file mode 100644 index 622cb9080..000000000 --- a/Code/ChemicalFeatures/Jamfile +++ /dev/null @@ -1,15 +0,0 @@ -project ChemicalFeatures : : ; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib ChemicalFeatures : FreeChemicalFeature.cpp : msvc:static ; #static ; -install lib-install : ChemicalFeatures : $(RDBASE)/bin ; - -exe main : testChemicalFeatures.cpp ChemicalFeatures ../RDGeneral//RDGeneral ; - -install regrs : main : testExecs ; - - - diff --git a/Code/ChemicalFeatures/Wrap/Jamfile b/Code/ChemicalFeatures/Wrap/Jamfile deleted file mode 100644 index 8a1366996..000000000 --- a/Code/ChemicalFeatures/Wrap/Jamfile +++ /dev/null @@ -1,16 +0,0 @@ -project wrapChemicalFeatures : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdChemicalFeatures : rdChemicalFeatures.cpp FreeChemicalFeature.cpp - ../../GraphMol//GraphMol ..//ChemicalFeatures ../../RDGeneral//RDGeneral ../../RDBoost//RDBoost - ../../Geometry//RDGeometry ; - -install pymod : rdChemicalFeatures : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/CompleteJamroot.py b/Code/CompleteJamroot.py deleted file mode 100644 index 23dffb7e5..000000000 --- a/Code/CompleteJamroot.py +++ /dev/null @@ -1,12 +0,0 @@ -import os,sys -inD = file('Jamroot.in','r').read() -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." -else: - numpyDir=os.path.split(numpy.__file__)[0].replace('\\','/') - incDir = '/'.join((numpyDir,'core','include')) - inD = inD.replace('NUMPY_INCLUDE_DIR',incDir) -print >>file('Jamroot','w+'),inD - diff --git a/Code/DataManip/MetricMatrixCalc/Jamfile b/Code/DataManip/MetricMatrixCalc/Jamfile deleted file mode 100644 index e1098020b..000000000 --- a/Code/DataManip/MetricMatrixCalc/Jamfile +++ /dev/null @@ -1,8 +0,0 @@ -project MetricMatrixCalc : : ; - -exe testMatCalc : testMatCalc.cpp ../../RDGeneral//RDGeneral ; - -install regrs : testMatCalc : testExecs ; - - - diff --git a/Code/DataManip/MetricMatrixCalc/Wrap/Jamfile b/Code/DataManip/MetricMatrixCalc/Wrap/Jamfile deleted file mode 100644 index 0aec3968f..000000000 --- a/Code/DataManip/MetricMatrixCalc/Wrap/Jamfile +++ /dev/null @@ -1,15 +0,0 @@ -project wrapMetricMatrixCalc : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdMetricMatrixCalc : rdMetricMatrixCalc.cpp - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs ../../../RDBoost//RDBoost ; - -install pymod : rdMetricMatrixCalc : $(RDBASE)/rdkit/DataManip/Metric ; - - - - - diff --git a/Code/DataStructs/Jamfile b/Code/DataStructs/Jamfile deleted file mode 100644 index 3f4ec107a..000000000 --- a/Code/DataStructs/Jamfile +++ /dev/null @@ -1,17 +0,0 @@ -project DataStructs : : ; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -lib DataStructs : BitVect.cpp SparseBitVect.cpp ExplicitBitVect.cpp Utils.cpp - base64.cpp BitOps.cpp DiscreteDistMat.cpp DiscreteValueVect.cpp - ../RDGeneral//RDGeneral -: msvc:static ; #static ; -install lib-install : DataStructs : $(RDBASE)/bin ; - -exe test : testDatastructs.cpp DataStructs ../RDGeneral//RDGeneral ; - -install regrs : test : testExecs ; - - - diff --git a/Code/DataStructs/Wrap/Jamfile b/Code/DataStructs/Wrap/Jamfile deleted file mode 100644 index f71b37a5d..000000000 --- a/Code/DataStructs/Wrap/Jamfile +++ /dev/null @@ -1,16 +0,0 @@ -project wrapDataStructs : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension cDataStructs : DataStructs.cpp DiscreteValueVect.cpp SparseIntVect.cpp - wrap_SparseBV.cpp wrap_ExplicitBV.cpp wrap_BitOps.cpp wrap_Utils.cpp - ../../RDGeneral//RDGeneral ../../DataStructs//DataStructs ../../RDBoost//RDBoost ; - -install pymod : cDataStructs : $(RDBASE)/rdkit/DataStructs ; - - - - - diff --git a/Code/Demos/RDKit/Draw/Jamfile b/Code/Demos/RDKit/Draw/Jamfile deleted file mode 100644 index 97b71636a..000000000 --- a/Code/Demos/RDKit/Draw/Jamfile +++ /dev/null @@ -1,14 +0,0 @@ -project RDKit/DemoDraw : : ; - - -exe demo : demo.cpp - ../../../GraphMol/SmilesParse//SmilesParse - ../../../GraphMol/Depictor//Depictor - ../../../GraphMol//GraphMol - ../../../DataStructs//DataStructs - ../../../RDGeneral//RDGeneral ../../../Geometry//RDGeometry -; - - -install demo.exe : demo - : . ; diff --git a/Code/Demos/RDKit/GettingStarted/Jamfile b/Code/Demos/RDKit/GettingStarted/Jamfile deleted file mode 100644 index 8eb2e537e..000000000 --- a/Code/Demos/RDKit/GettingStarted/Jamfile +++ /dev/null @@ -1,22 +0,0 @@ -project RDKit/DemoGettingStarted : : ; - - -exe sample : sample.cpp - ../../../GraphMol/Substruct//Substruct - ../../../GraphMol/SmilesParse//SmilesParse - ../../../GraphMol/FileParsers//FileParsers - ../../../GraphMol/Depictor//Depictor - ../../../GraphMol//GraphMol - ../../../DataStructs//DataStructs - ../../../RDGeneral//RDGeneral ../../../Geometry//RDGeometry -; - - -install sample.exe : sample - : . ; - - - - - - diff --git a/Code/Demos/RDKit/MPI/Jamfile b/Code/Demos/RDKit/MPI/Jamfile deleted file mode 100644 index d7dbac51f..000000000 --- a/Code/Demos/RDKit/MPI/Jamfile +++ /dev/null @@ -1,26 +0,0 @@ -project /RDKit/DemoMPI : requirements /mpi//mpi : ; -import mpi ; - -if [ mpi.configured ] -{ -alias RDKLibs : ../../../GraphMol/SmilesParse//SmilesParse - ../../../GraphMol//GraphMol - ../../../DataStructs//DataStructs - ../../../RDGeneral//RDGeneral ../../../Geometry//RDGeometry -; - -exe rdkexample1 : rdkexample1.cpp /boost/mpi//boost_mpi -RDKLibs -; - -install rdkexample1.exe : rdkexample1 - : . ; - -exe rdkexample2 : rdkexample2.cpp /boost/mpi//boost_mpi -RDKLibs -; - -install rdkexample2.exe : rdkexample2 - : . ; - -} diff --git a/Code/Demos/SWIG/csharp_example/Jamfile b/Code/Demos/SWIG/csharp_example/Jamfile deleted file mode 100644 index e78cb2b5e..000000000 --- a/Code/Demos/SWIG/csharp_example/Jamfile +++ /dev/null @@ -1,31 +0,0 @@ -project RDKFuncs_csharp : : ; - -import swig ; - - -lib RDKFuncs : RDKFuncs_wrap.cpp ../RDKFuncs.cpp - ../../../GraphMol//GraphMol ../../../GraphMol/SmilesParse//SmilesParse - ../../../GraphMol/FileParsers//FileParsers - ../../../GraphMol/Fingerprints//Fingerprints - ../../../GraphMol/Substruct//Substruct - ../../../GraphMol/ChemReactions//ChemReactions - ../../../RDGeneral//RDGeneral ../../../Geometry//RDGeometry ../../../DataStructs//DataStructs - : -fno-strict-aliasing /usr/include/java /usr/include/java/linux .. ; - -cpp RDKFuncs_wrap.cpp : RDKFuncs.i : CSHARP_WRAPPER ; - -install lib-install : RDKFuncs : . ; - -actions mono_build_library -{ - gmcs -out:RDKFuncs.dll -t:library swig_csharp/*.cs -} -actions mono_build_exe -{ - gmcs -out:test.exe test.cs -r:RDKFuncs.dll -} - -make RDKFuncs.dll : RDKFuncs_wrap.cpp : @mono_build_library ; -make test.exe : test.cs RDKFuncs.dll : @mono_build_exe ; - - diff --git a/Code/Demos/SWIG/java_example/Jamfile b/Code/Demos/SWIG/java_example/Jamfile deleted file mode 100644 index 483658db4..000000000 --- a/Code/Demos/SWIG/java_example/Jamfile +++ /dev/null @@ -1,29 +0,0 @@ -project RDKFuncs_java : : ; - -import swig ; - - -lib RDKFuncs : RDKFuncs_wrap.cpp ../RDKFuncs.cpp - ../../../GraphMol//GraphMol ../../../GraphMol/SmilesParse//SmilesParse - ../../../GraphMol/FileParsers//FileParsers - ../../../GraphMol/Substruct//Substruct - ../../../GraphMol/ChemReactions//ChemReactions - ../../../GraphMol/Fingerprints//Fingerprints - ../../../DataStructs//DataStructs - ../../../RDGeneral//RDGeneral ../../../Geometry//RDGeometry - : -fno-strict-aliasing /usr/include/java /usr/include/java/linux .. ; - -cpp RDKFuncs_wrap.cpp : RDKFuncs.i : JAVA_WRAPPER ; - -install lib-install : RDKFuncs : . ; - -actions javacompile -{ - javac *.java org/RDKit/*.java - jar cf ./RDKit_Wrapper.jar org/RDKit/*.java -} - -#make main.class : main.java RDKFuncs_wrap.cpp : @javacompile ; - -make WrapperTests.class : WrapperTests.java RDKFuncs_wrap.cpp : @javacompile ; - diff --git a/Code/Demos/sqlite/Jamfile b/Code/Demos/sqlite/Jamfile deleted file mode 100644 index 1cb388ceb..000000000 --- a/Code/Demos/sqlite/Jamfile +++ /dev/null @@ -1,19 +0,0 @@ -project SQLite_funcs : : ; - - -lib rdk_funcs : rdk_funcs.cpp - ../../GraphMol/Descriptors//Descriptors - ../../GraphMol/Fingerprints//Fingerprints - ../../GraphMol/Subgraphs//Subgraphs - ../../GraphMol/Substruct//Substruct - ../../GraphMol/SmilesParse//SmilesParse - ../../GraphMol//GraphMol - /RDKit//DataStructs - /RDKit//RDGeneral /RDKit//Geometry - ; - -install lib-install : rdk_funcs : . ; - - - - diff --git a/Code/DistGeom/Jamfile b/Code/DistGeom/Jamfile deleted file mode 100644 index f2a8b9733..000000000 --- a/Code/DistGeom/Jamfile +++ /dev/null @@ -1,19 +0,0 @@ -project DistGeom : : ; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib DistGeom : DistGeomUtils.cpp TriangleSmooth.cpp DistViolationContrib.cpp - ChiralViolationContrib.cpp -../Numerics/EigenSolvers//EigenSolvers ../ForceField//ForceField ../Geometry//RDGeometry ../DataStructs//DataStructs ../RDGeneral//RDGeneral - : msvc:static ; #static ; -install lib-install : DistGeom : $(RDBASE)/bin ; - -exe main : testDistGeom.cpp DistGeom ../ForceField//ForceField ../Numerics/Optimizer//Optimizer - ../Numerics/EigenSolvers//EigenSolvers ../Geometry//RDGeometry ../RDGeneral//RDGeneral ; - -install regrs : main : testExecs ; - - - diff --git a/Code/DistGeom/Wrap/Jamfile b/Code/DistGeom/Wrap/Jamfile deleted file mode 100644 index 485cd1c04..000000000 --- a/Code/DistGeom/Wrap/Jamfile +++ /dev/null @@ -1,17 +0,0 @@ -project wrapDistGeom : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension DistGeom : DistGeom.cpp - ../../ForceField//ForceField ..//DistGeom - ../../Numerics/Optimizer//Optimizer ../../Numerics/EigenSolvers//EigenSolvers - ../../RDGeneral//RDGeneral ../../DataStructs//DataStructs ../../RDBoost//RDBoost ; - -install pymod : DistGeom : $(RDBASE)/rdkit/DistanceGeometry ; - - - - - diff --git a/Code/ForceField/Jamfile b/Code/ForceField/Jamfile deleted file mode 100644 index edab59455..000000000 --- a/Code/ForceField/Jamfile +++ /dev/null @@ -1,20 +0,0 @@ -project ForceField : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - - -lib ForceField : ForceField.cpp UFF/AngleBend.cpp UFF/BondStretch.cpp - UFF/Nonbonded.cpp UFF/TorsionAngle.cpp UFF/DistanceConstraint.cpp - UFF/Params.cpp -../Numerics/Optimizer//Optimizer ../Geometry//RDGeometry ../RDGeneral//RDGeneral - : msvc:static ; # static ; -install lib-install : ForceField : $(RDBASE)/bin ; - -exe testForceField : testForceField.cpp ForceField ../Numerics/Optimizer//Optimizer ../Geometry//RDGeometry ../RDGeneral//RDGeneral ; - - -install regrs : testForceField : testExecs ; - - - diff --git a/Code/ForceField/Wrap/Jamfile b/Code/ForceField/Wrap/Jamfile deleted file mode 100644 index f95efaa8d..000000000 --- a/Code/ForceField/Wrap/Jamfile +++ /dev/null @@ -1,17 +0,0 @@ -project wrapForceField : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdForceField : ForceField.cpp - ..//ForceField - ../../Numerics/Optimizer//Optimizer - ../../RDGeneral//RDGeneral ../../RDBoost//RDBoost ; - -install pymod : rdForceField : $(RDBASE)/rdkit/ForceField ; - - - - - diff --git a/Code/Geometry/Jamfile b/Code/Geometry/Jamfile deleted file mode 100644 index f1d537dc4..000000000 --- a/Code/Geometry/Jamfile +++ /dev/null @@ -1,19 +0,0 @@ -project Geometry : : ; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib RDGeometry : point.cpp Transform2D.cpp Transform3D.cpp UniformGrid3D.cpp GridUtils.cpp -../DataStructs//DataStructs ../RDGeneral//RDGeneral -: msvc:static ; #static ; -install lib-install : RDGeometry ../DataStructs//DataStructs : $(RDBASE)/bin ; - -exe testTransforms : testTransforms.cpp RDGeometry ../RDGeneral//RDGeneral ../DataStructs//DataStructs ; - -exe testGrid : testGrid.cpp RDGeometry ../RDGeneral//RDGeneral ../DataStructs//DataStructs ; - -install regrs : testTransforms testGrid : testExecs ; - - - diff --git a/Code/Geometry/Wrap/Jamfile b/Code/Geometry/Wrap/Jamfile deleted file mode 100644 index 91ff9c4b2..000000000 --- a/Code/Geometry/Wrap/Jamfile +++ /dev/null @@ -1,15 +0,0 @@ -project wrapGeometry : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdGeometry : Point.cpp UniformGrid3D.cpp rdGeometry.cpp - ../../Geometry//RDGeometry ../../DataStructs//DataStructs ../../RDBoost//RDBoost ../../RDGeneral//RDGeneral ; - -install pymod : rdGeometry : $(RDBASE)/rdkit/Geometry ; - - - - - diff --git a/Code/GraphMol/ChemReactions/Jamfile b/Code/GraphMol/ChemReactions/Jamfile deleted file mode 100644 index 9ff2df679..000000000 --- a/Code/GraphMol/ChemReactions/Jamfile +++ /dev/null @@ -1,22 +0,0 @@ -project GraphMol/ChemReactions : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib ChemReactions : Reaction.cpp MDLParser.cpp DaylightParser.cpp ReactionPickler.cpp -ReactionWriter.cpp ReactionDepict.cpp -../Depictor//Depictor ..//GraphMol ../FileParsers//FileParsers ../SmilesParse//SmilesParse ../Substruct//Substruct ../../RDGeneral//RDGeneral -: msvc:static ; -install lib-install : ChemReactions : $(RDBASE)/bin ; - -exe testReaction : testReaction.cpp ChemReactions - ../FileParsers//FileParsers ../SmilesParse//SmilesParse - ../Substruct//Substruct ../Depictor//Depictor ..//GraphMol ../../RDGeneral//RDGeneral - ../../Geometry//RDGeometry ; - -install regrs : testReaction - : testExecs ; - - - - diff --git a/Code/GraphMol/ChemReactions/Wrap/Jamfile b/Code/GraphMol/ChemReactions/Wrap/Jamfile deleted file mode 100644 index 616ffe7c7..000000000 --- a/Code/GraphMol/ChemReactions/Wrap/Jamfile +++ /dev/null @@ -1,23 +0,0 @@ -project wrapChemReactions : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdChemReactions : rdChemReactions.cpp - ..//ChemReactions - ../../SmilesParse//SmilesParse ../../FileParsers//FileParsers - ../../Substruct//Substruct - ../..//GraphMol - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs ../../../RDBoost//RDBoost - - ; - -install pymod : rdChemReactions - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/ChemTransforms/Jamfile b/Code/GraphMol/ChemTransforms/Jamfile deleted file mode 100644 index 7cd05ceb7..000000000 --- a/Code/GraphMol/ChemTransforms/Jamfile +++ /dev/null @@ -1,20 +0,0 @@ -project GraphMol/ChemTransforms : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib ChemTransforms : ChemTransforms.cpp -..//GraphMol ../../RDGeneral//RDGeneral ../Substruct//Substruct - : msvc:static ; -install lib-install : ChemTransforms : $(RDBASE)/bin ; - -exe main : testChemTransforms.cpp ChemTransforms - ../FileParsers//FileParsers ../SmilesParse//SmilesParse -../Substruct//Substruct ..//GraphMol ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry ; - -install regrs : main - : testExecs ; - - - - diff --git a/Code/GraphMol/Depictor/Jamfile b/Code/GraphMol/Depictor/Jamfile deleted file mode 100644 index 0e69741ae..000000000 --- a/Code/GraphMol/Depictor/Jamfile +++ /dev/null @@ -1,20 +0,0 @@ -project GraphMol/Depictor : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib Depictor : RDDepictor.cpp EmbeddedFrag.cpp DepictUtils.cpp - ..//GraphMol ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - : msvc:static ; #static ; -install lib-install : Depictor : $(RDBASE)/bin ; - -exe testDepictor : testDepictor.cpp Depictor ../SmilesParse//SmilesParse - ../FileParsers//FileParsers -../Substruct//Substruct ..//GraphMol ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry ; - -install regrs : testDepictor - : testExecs ; - - - - diff --git a/Code/GraphMol/Depictor/Wrap/Jamfile b/Code/GraphMol/Depictor/Wrap/Jamfile deleted file mode 100644 index c9a068f57..000000000 --- a/Code/GraphMol/Depictor/Wrap/Jamfile +++ /dev/null @@ -1,20 +0,0 @@ -project wrapDepictor : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdDepictor : rdDepictor.cpp - ..//Depictor - ../..//GraphMol - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs ../../../RDBoost//RDBoost - ; - -install pymod : rdDepictor - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/Descriptors/Jamfile b/Code/GraphMol/Descriptors/Jamfile deleted file mode 100644 index d2eb7e703..000000000 --- a/Code/GraphMol/Descriptors/Jamfile +++ /dev/null @@ -1,20 +0,0 @@ -project GraphMol/Descriptors : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib Descriptors : Crippen.cpp MolDescriptors.cpp MolSurf.cpp -..//GraphMol ../Substruct//Substruct ../SmilesParse//SmilesParse ../Subgraphs//Subgraphs ../../DataStructs//DataStructs ../../RDGeneral//RDGeneral - : msvc:static ; #static ; -install lib-install : Descriptors : $(RDBASE)/bin ; - -exe testDescriptors : test.cpp Descriptors - ../FileParsers//FileParsers ../SmilesParse//SmilesParse ../Subgraphs//Subgraphs -../Substruct//Substruct ..//GraphMol ../../DataStructs//DataStructs ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry ; - -install regrs : testDescriptors - : testExecs ; - - - - diff --git a/Code/GraphMol/Descriptors/Wrap/Jamfile b/Code/GraphMol/Descriptors/Wrap/Jamfile deleted file mode 100644 index ae7a049d5..000000000 --- a/Code/GraphMol/Descriptors/Wrap/Jamfile +++ /dev/null @@ -1,22 +0,0 @@ -project wrapDescriptors : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdMolDescriptors : rdMolDescriptors.cpp - ..//Descriptors - ../../SmilesParse//SmilesParse ../../Substruct//Substruct ../../Fingerprints//Fingerprints - ../../Subgraphs//Subgraphs - ../..//GraphMol - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs ../../../RDBoost//RDBoost - ; - -install pymod : rdMolDescriptors - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/DistGeomHelpers/Jamfile b/Code/GraphMol/DistGeomHelpers/Jamfile deleted file mode 100644 index 283861b38..000000000 --- a/Code/GraphMol/DistGeomHelpers/Jamfile +++ /dev/null @@ -1,24 +0,0 @@ -project GraphMol/DistGeomHelpers : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib DistGeomHelpers : BoundsMatrixBuilder.cpp Embedder.cpp - ..//GraphMol ../ForceFieldHelpers//ForceFieldHelpers ../../Numerics/Alignment//Alignment ../../DistGeom//DistGeom ../../ForceField//ForceField ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - : msvc:static ; #static ; -install lib-install : DistGeomHelpers : $(RDBASE)/bin ; - -exe main.exe : testDgeomHelpers.cpp DistGeomHelpers ../../DistGeom//DistGeom - ../ForceFieldHelpers//ForceFieldHelpers ../../ForceField//ForceField - ../FileParsers//FileParsers ../SmilesParse//SmilesParse ../Substruct//Substruct - ../MolAlign//MolAlign ../MolTransforms//MolTransforms - ..//GraphMol - ../../Numerics/Optimizer//Optimizer ../../Numerics/EigenSolvers//EigenSolvers - ../../Numerics/Alignment//Alignment - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry ; - -install regrs : main.exe - : testExecs ; - - - diff --git a/Code/GraphMol/DistGeomHelpers/Wrap/Jamfile b/Code/GraphMol/DistGeomHelpers/Wrap/Jamfile deleted file mode 100644 index 6b087f597..000000000 --- a/Code/GraphMol/DistGeomHelpers/Wrap/Jamfile +++ /dev/null @@ -1,26 +0,0 @@ -project wrapDistGeomHelpers : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdDistGeom : rdDistGeom.cpp - ..//DistGeomHelpers - ../../ForceFieldHelpers//ForceFieldHelpers - ../..//GraphMol - ../../../DistGeom//DistGeom - ../../../ForceField//ForceField - ../../../Numerics/Optimizer//Optimizer - ../../../Numerics/Alignment//Alignment - ../../../Numerics/EigenSolvers//EigenSolvers - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs ../../../RDBoost//RDBoost - ; - -install pymod : rdDistGeom - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/FileParsers/Jamfile b/Code/GraphMol/FileParsers/Jamfile deleted file mode 100644 index 082e12e25..000000000 --- a/Code/GraphMol/FileParsers/Jamfile +++ /dev/null @@ -1,47 +0,0 @@ -project GraphMol/FileParsers : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib FileParsers : MolFileParser.cpp MolFileStereochem.cpp MolFileWriter.cpp - ForwardSDMolSupplier.cpp SDMolSupplier.cpp SmilesMolSupplier.cpp - SmilesWriter.cpp SDWriter.cpp TDTWriter.cpp TDTMolSupplier.cpp - TplFileParser.cpp TplFileWriter.cpp Mol2FileParser.cpp - ..//GraphMol ../SmilesParse//SmilesParse ../..//RDGeneral//RDGeneral ../../Geometry//RDGeometry - : msvc:static ; -install lib-install : FileParsers : $(RDBASE)/bin ; - -exe test1 : test1.cpp FileParsers ../SmilesParse//SmilesParse ../Substruct//Substruct ..//GraphMol - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -exe testMolSupplier : testMolSupplier.cpp FileParsers - ../Depictor//Depictor - ../SmilesParse//SmilesParse ../Substruct//Substruct ..//GraphMol - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry -# comment the next line out if you don't want to test the gzipped SD -# file reading: -# /boost/iostreams//boost_iostreams msvc:/boost/iostreams//boost_zlib : TEST_GZIP_SD - ; - - -exe testMolWriter : testMolWriter.cpp FileParsers - ../SmilesParse//SmilesParse ..//GraphMol - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -exe testTplParser : testTpls.cpp FileParsers - ../SmilesParse//SmilesParse ..//GraphMol - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -exe testMol2ToMol : testMol2ToMol.cpp FileParsers - ../SmilesParse//SmilesParse ..//GraphMol - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry ; - -install regrs : test1 testMolSupplier testMolWriter testTplParser testMol2ToMol - : testExecs ; - - - - diff --git a/Code/GraphMol/Fingerprints/Jamfile b/Code/GraphMol/Fingerprints/Jamfile deleted file mode 100644 index eb0c9646d..000000000 --- a/Code/GraphMol/Fingerprints/Jamfile +++ /dev/null @@ -1,21 +0,0 @@ -project GraphMol/Fingerprints : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib Fingerprints : Fingerprints.cpp MorganFingerprints.cpp AtomPairs.cpp - ..//GraphMol ../Subgraphs//Subgraphs ../../DataStructs//DataStructs ../../RDGeneral//RDGeneral -: msvc:static ; # static ; -install lib-install : Fingerprints : $(RDBASE)/bin ; - -exe test1 : test1.cpp Fingerprints - ../FileParsers//FileParsers ../SmilesParse//SmilesParse ../Subgraphs//Subgraphs - ..//GraphMol ../../DataStructs//DataStructs ../../RDGeneral//RDGeneral - ../../Geometry//RDGeometry ; - -install regrs : test1 - : testExecs ; - - - - diff --git a/Code/GraphMol/ForceFieldHelpers/Jamfile b/Code/GraphMol/ForceFieldHelpers/Jamfile deleted file mode 100644 index 51b4ca24f..000000000 --- a/Code/GraphMol/ForceFieldHelpers/Jamfile +++ /dev/null @@ -1,27 +0,0 @@ -project GraphMol/ForceFieldHelpers : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib ForceFieldHelpers : UFF/AtomTyper.cpp UFF/Builder.cpp ../SmilesParse//SmilesParse ../Substruct//Substruct ..//GraphMol - ..//GraphMol ../../ForceField//ForceField ../../RDGeneral//RDGeneral ../../Numerics/Optimizer//Optimizer ../../Geometry//RDGeometry - : msvc:static ; # static ; -install lib-install : ForceFieldHelpers : $(RDBASE)/bin ; - -exe testHelpers : testHelpers.cpp ForceFieldHelpers - ../../ForceField//ForceField - ../FileParsers//FileParsers ../SmilesParse//SmilesParse ../Substruct//Substruct - ../DistGeomHelpers//DistGeomHelpers ../../DistGeom//DistGeom - ..//GraphMol - ../../Numerics/Optimizer//Optimizer - ../../Numerics/EigenSolvers//EigenSolvers - ../..//Numerics/Alignment//Alignment - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -install regrs : testHelpers - : testExecs ; - - - - diff --git a/Code/GraphMol/ForceFieldHelpers/Wrap/Jamfile b/Code/GraphMol/ForceFieldHelpers/Wrap/Jamfile deleted file mode 100644 index 8e0959b80..000000000 --- a/Code/GraphMol/ForceFieldHelpers/Wrap/Jamfile +++ /dev/null @@ -1,25 +0,0 @@ -project wrapForceFieldHelpers : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdForceFieldHelpers : rdForceFields.cpp - ..//ForceFieldHelpers - ../../SmilesParse//SmilesParse ../../Substruct//Substruct - ../..//GraphMol - ../../../ForceField//ForceField - ../../../Numerics/Optimizer//Optimizer - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs - ../../../RDBoost//RDBoost - - ; - -install pymod : rdForceFieldHelpers - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/FragCatalog/Jamfile b/Code/GraphMol/FragCatalog/Jamfile deleted file mode 100644 index 63fe779dc..000000000 --- a/Code/GraphMol/FragCatalog/Jamfile +++ /dev/null @@ -1,25 +0,0 @@ -project GraphMol/FragCatalog : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib FragCatalog : FragCatalogUtils.cpp FragCatGenerator.cpp FragCatalogEntry.cpp - FragCatParams.cpp FragFPGenerator.cpp - ..//GraphMol ../Subgraphs//Subgraphs ../Substruct//Substruct ../SmilesParse//SmilesParse ../../Catalogs//Catalogs ../../DataStructs//DataStructs ../../RDGeneral//RDGeneral - : msvc:static ; -install lib-install : FragCatalog : $(RDBASE)/bin ; - -exe test1 : test1.cpp FragCatalog - ../../Catalogs//Catalogs ../SmilesParse//SmilesParse - ../Subgraphs//Subgraphs - ../Substruct//Substruct ../FileParsers//FileParsers - ..//GraphMol ../../DataStructs//DataStructs - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -install regrs : test1 - : testExecs ; - - - - diff --git a/Code/GraphMol/FragCatalog/Wrap/Jamfile b/Code/GraphMol/FragCatalog/Wrap/Jamfile deleted file mode 100644 index 792603f8f..000000000 --- a/Code/GraphMol/FragCatalog/Wrap/Jamfile +++ /dev/null @@ -1,25 +0,0 @@ -project wrapFragCatalog : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdfragcatalog : rdfragcatalog.cpp - FragCatalog.cpp FragCatParams.cpp FragCatGenerator.cpp FragFPGenerator.cpp - ..//FragCatalog - ../../SmilesParse//SmilesParse ../../FileParsers//FileParsers - ../../Substruct//Substruct ../../Subgraphs//Subgraphs - ../..//GraphMol - ../../../Catalogs//Catalogs - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs - ../../../RDBoost//RDBoost - ; - -install pymod : rdfragcatalog - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/Jamfile b/Code/GraphMol/Jamfile deleted file mode 100644 index 3cf7f6f52..000000000 --- a/Code/GraphMol/Jamfile +++ /dev/null @@ -1,53 +0,0 @@ -project GraphMol : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib GraphMol : Atom.cpp QueryAtom.cpp QueryBond.cpp Bond.cpp MolOps.cpp - FindRings.cpp ROMol.cpp RWMol.cpp PeriodicTable.cpp atomic_data.cpp - QueryOps.cpp MolPickler.cpp Canon.cpp AtomIterators.cpp BondIterators.cpp - Aromaticity.cpp Kekulize.cpp MolDiscriminators.cpp ConjugHybrid.cpp - AddHs.cpp RankAtoms.cpp Matrices.cpp Chirality.cpp RingInfo.cpp - Conformer.cpp - ../RDGeneral//RDGeneral ../Geometry//RDGeometry - : msvc:static : ; -install lib-install : GraphMol : $(RDBASE)/bin ; - -exe test1 : test1.cpp GraphMol ../RDGeneral//RDGeneral ../Geometry//RDGeometry ; -exe cptest : cptest.cpp GraphMol ../RDGeneral//RDGeneral ../Geometry//RDGeometry ; -exe querytest : querytest.cpp GraphMol ../RDGeneral//RDGeneral ../Geometry//RDGeometry ; -exe MolOpsTest : molopstest.cpp GraphMol - ./FileParsers//FileParsers ./SmilesParse//SmilesParse - ../RDGeneral//RDGeneral ../Geometry//RDGeometry ; -exe testCanon : testCanon.cpp GraphMol - ./SmilesParse//SmilesParse ./Substruct//Substruct - ../RDGeneral//RDGeneral ../Geometry//RDGeometry ; -exe testChirality : testChirality.cpp GraphMol - ./SmilesParse//SmilesParse ./FileParsers//FileParsers - ../RDGeneral//RDGeneral ../Geometry//RDGeometry ; -exe testPickler : testPickler.cpp GraphMol - ./SmilesParse//SmilesParse ./FileParsers//FileParsers ./Substruct//Substruct - ../RDGeneral//RDGeneral ../Geometry//RDGeometry ; -exe itertest : itertest.cpp GraphMol - ./SmilesParse//SmilesParse - ../RDGeneral//RDGeneral ../Geometry//RDGeometry ; - -alias all : all-libraries all-wrappers regrs ; - -install regrs : test1 cptest querytest MolOpsTest testCanon testChirality testPickler itertest - : testExecs ; - - -alias all-libraries : lib-install SmilesParse Substruct FileParsers Subgraphs Fingerprints FragCatalog - Depictor PartialCharges MolTransforms ForceFieldHelpers DistGeomHelpers Descriptors - MolChemicalFeatures MolAlign ShapeHelpers ChemTransforms MolCatalog ChemReactions SLNParse -; - -alias minimal : lib-install SmilesParse Substruct FileParsers Depictor PartialCharges MolTransforms ForceFieldHelpers DistGeomHelpers MolChemicalFeatures MolAlign ChemTransforms ChemReactions SLNParse -; - -alias all-wrappers : Wrap FragCatalog/Wrap PartialCharges/Wrap Depictor/Wrap - DistGeomHelpers/Wrap ForceFieldHelpers/Wrap MolChemicalFeatures/Wrap - MolAlign/Wrap MolTransforms/Wrap ShapeHelpers/Wrap MolCatalog/Wrap - ChemReactions/Wrap Descriptors/Wrap SLNParse/Wrap - ; diff --git a/Code/GraphMol/MolAlign/Jamfile b/Code/GraphMol/MolAlign/Jamfile deleted file mode 100644 index e2cb71b14..000000000 --- a/Code/GraphMol/MolAlign/Jamfile +++ /dev/null @@ -1,27 +0,0 @@ -project GraphMol/MolAlign : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib MolAlign : AlignMolecules.cpp - ..//GraphMol ../MolTransforms//MolTransforms ../Substruct//Substruct ../../Numerics/Alignment//Alignment ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - : msvc:static ; #static ; -install lib-install : MolAlign : $(RDBASE)/bin ; - -exe testMolAlign : testMolAlign.cpp MolAlign ../MolTransforms//MolTransforms - ../FileParsers//FileParsers ../SmilesParse//SmilesParse - ../DistGeomHelpers//DistGeomHelpers ../../DistGeom//DistGeom - ../ForceFieldHelpers//ForceFieldHelpers ../../ForceField//ForceField - ../..//Numerics/Optimizer//Optimizer - ../..//Numerics/EigenSolvers//EigenSolvers - ../..//Numerics/Alignment//Alignment - ../Substruct//Substruct ..//GraphMol - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -install regrs : testMolAlign - : testExecs ; - - - - diff --git a/Code/GraphMol/MolAlign/Wrap/Jamfile b/Code/GraphMol/MolAlign/Wrap/Jamfile deleted file mode 100644 index 72e79c0c5..000000000 --- a/Code/GraphMol/MolAlign/Wrap/Jamfile +++ /dev/null @@ -1,26 +0,0 @@ -project wrapMolAlign : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdMolAlign : rdMolAlign.cpp - ..//MolAlign - ../..//Substruct//Substruct ../../MolTransforms//MolTransforms - ../..//GraphMol - ../../../Numerics/Optimizer//Optimizer - ../../../Numerics/Alignment//Alignment - ../../../Numerics/EigenSolvers//EigenSolvers - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs - ../../../RDBoost//RDBoost - - ; - -install pymod : rdMolAlign - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/MolCatalog/Jamfile b/Code/GraphMol/MolCatalog/Jamfile deleted file mode 100644 index 26a1072e7..000000000 --- a/Code/GraphMol/MolCatalog/Jamfile +++ /dev/null @@ -1,23 +0,0 @@ -project GraphMol/MolCatalog : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib MolCatalog : MolCatalogEntry.cpp MolCatalogParams.cpp - ..//GraphMol ../../Catalogs//Catalogs ../../RDGeneral//RDGeneral - : msvc:static ; -install lib-install : MolCatalog : $(RDBASE)/bin ; - -exe test1 : test1.cpp MolCatalog - ../../Catalogs//Catalogs ../SmilesParse//SmilesParse - ../FileParsers//FileParsers - ..//GraphMol ../../DataStructs//DataStructs - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -install regrs : test1 - : testExecs ; - - - - diff --git a/Code/GraphMol/MolCatalog/Wrap/Jamfile b/Code/GraphMol/MolCatalog/Wrap/Jamfile deleted file mode 100644 index b56e2eecf..000000000 --- a/Code/GraphMol/MolCatalog/Wrap/Jamfile +++ /dev/null @@ -1,21 +0,0 @@ -project wrapMolCatalog : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdMolCatalog : rdMolCatalog.cpp - ..//MolCatalog - ../..//GraphMol - ../../../Catalogs//Catalogs - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs ../../../RDBoost//RDBoost - ; - -install pymod : rdMolCatalog - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/MolChemicalFeatures/Jamfile b/Code/GraphMol/MolChemicalFeatures/Jamfile deleted file mode 100644 index e894d1da8..000000000 --- a/Code/GraphMol/MolChemicalFeatures/Jamfile +++ /dev/null @@ -1,25 +0,0 @@ -project GraphMol/MolChemicalFeatures : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib MolChemicalFeatures : MolChemicalFeature.cpp MolChemicalFeatureDef.cpp - MolChemicalFeatureFactory.cpp FeatureParser.cpp -..//GraphMol ../Substruct//Substruct ../SmilesParse//SmilesParse ../../RDGeneral//RDGeneral - : msvc:static ; #static ; -install lib-install : MolChemicalFeatures : $(RDBASE)/bin ; - -exe testFeatures : testFeatures.cpp MolChemicalFeatures - ../../Catalogs//Catalogs ../SmilesParse//SmilesParse - ../Substruct//Substruct - ..//GraphMol - ../../DataStructs//DataStructs ../../RDGeneral//RDGeneral - ../../Geometry//RDGeometry - ; - -install regrs : testFeatures - : testExecs ; - - - - diff --git a/Code/GraphMol/MolChemicalFeatures/Wrap/Jamfile b/Code/GraphMol/MolChemicalFeatures/Wrap/Jamfile deleted file mode 100644 index f58065e92..000000000 --- a/Code/GraphMol/MolChemicalFeatures/Wrap/Jamfile +++ /dev/null @@ -1,24 +0,0 @@ -project wrapMolChemicalFeatures : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdMolChemicalFeatures : rdMolChemicalFeatures.cpp - MolChemicalFeature.cpp MolChemicalFeatureFactory.cpp - ChemicalFeatureUtils.cpp - ..//MolChemicalFeatures - ../../SmilesParse//SmilesParse ../../Substruct//Substruct - ../..//GraphMol - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs ../../../RDBoost//RDBoost - - ; - -install pymod : rdMolChemicalFeatures - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/MolTransforms/Jamfile b/Code/GraphMol/MolTransforms/Jamfile deleted file mode 100644 index b1bceeb38..000000000 --- a/Code/GraphMol/MolTransforms/Jamfile +++ /dev/null @@ -1,22 +0,0 @@ -project GraphMol/MolTransforms : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib MolTransforms : MolTransforms.cpp - ..//GraphMol ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry ../../Numerics/EigenSolvers//EigenSolvers - : msvc:static ; #static ; -install lib-install : MolTransforms : $(RDBASE)/bin ; - -exe testMolTransform : test1.cpp MolTransforms - ../FileParsers//FileParsers ../SmilesParse//SmilesParse - ..//GraphMol - ../../Numerics/EigenSolvers//EigenSolvers - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry ; - -install regrs : testMolTransform - : testExecs ; - - - - diff --git a/Code/GraphMol/MolTransforms/Wrap/Jamfile b/Code/GraphMol/MolTransforms/Wrap/Jamfile deleted file mode 100644 index 1fb04c5e5..000000000 --- a/Code/GraphMol/MolTransforms/Wrap/Jamfile +++ /dev/null @@ -1,21 +0,0 @@ -project wrapMolTransforms : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdMolTransforms : rdMolTransforms.cpp - ..//MolTransforms - ../..//GraphMol - ../../../Numerics/EigenSolvers//EigenSolvers - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs ../../../RDBoost//RDBoost - ; - -install pymod : rdMolTransforms - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/PartialCharges/Jamfile b/Code/GraphMol/PartialCharges/Jamfile deleted file mode 100644 index 67fb8698a..000000000 --- a/Code/GraphMol/PartialCharges/Jamfile +++ /dev/null @@ -1,15 +0,0 @@ -project GraphMol/PartialCharges : : ; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -lib PartialCharges : GasteigerCharges.cpp GasteigerParams.cpp - ..//GraphMol ../../RDGeneral//RDGeneral - : msvc:static ; #static ; -install lib-install : PartialCharges : $(RDBASE)/bin ; - - - - - - diff --git a/Code/GraphMol/PartialCharges/Wrap/Jamfile b/Code/GraphMol/PartialCharges/Wrap/Jamfile deleted file mode 100644 index a77423594..000000000 --- a/Code/GraphMol/PartialCharges/Wrap/Jamfile +++ /dev/null @@ -1,20 +0,0 @@ -project wrapDescriptors : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdPartialCharges : rdPartialCharges.cpp - ..//PartialCharges - ../..//GraphMol - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs ../../../RDBoost//RDBoost - ; - -install pymod : rdPartialCharges - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/SLNParse/Jamfile b/Code/GraphMol/SLNParse/Jamfile deleted file mode 100644 index 9c0db5063..000000000 --- a/Code/GraphMol/SLNParse/Jamfile +++ /dev/null @@ -1,28 +0,0 @@ -project GraphMol/SLNParse : requirements /boost/regex//boost_regex : ; -import os ; -import bison ; -import lex ; - -local RDBASE = [ os.environ RDBASE ] ; - -lib SLNParse : lex.yysln.cpp sln.tab.cpp SLNParse.cpp SLNAttribs.cpp ..//GraphMol ../..//RDGeneral//RDGeneral ../../Geometry//RDGeometry - : . msvc:static - msvc:YY_NO_UNISTD_H -/boost/regex//boost_regex - ; -install lib-install : SLNParse : $(RDBASE)/bin ; - -cpp lex.yysln.cpp : sln.ll : yysln_ sln.tab.cpp ; -cpp sln.tab.cpp : sln.yy : yysln_ ; - -exe test : test.cpp SLNParse - ..//GraphMol ../SmilesParse//SmilesParse - ../Substruct//Substruct - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry -; - -install regrs : test - : testExecs ; - - - diff --git a/Code/GraphMol/SLNParse/Wrap/Jamfile b/Code/GraphMol/SLNParse/Wrap/Jamfile deleted file mode 100644 index 8034f54c0..000000000 --- a/Code/GraphMol/SLNParse/Wrap/Jamfile +++ /dev/null @@ -1,21 +0,0 @@ -project wrapSLNParse : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdSLNParse : rdSLNParse.cpp - ../../SLNParse//SLNParse - ../../SmilesParse//SmilesParse ../../Substruct//Substruct - ../..//GraphMol - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs ../../../RDBoost//RDBoost - ; - -install pymod : rdSLNParse - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/ShapeHelpers/Jamfile b/Code/GraphMol/ShapeHelpers/Jamfile deleted file mode 100644 index 124df3d8e..000000000 --- a/Code/GraphMol/ShapeHelpers/Jamfile +++ /dev/null @@ -1,22 +0,0 @@ -project GraphMol/ShapeHelpers : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib ShapeHelpers : ShapeEncoder.cpp ShapeUtils.cpp - ..//GraphMol ../../RDGeneral//RDGeneral ../MolTransforms//MolTransforms ../../DataStructs//DataStructs ../../Geometry//RDGeometry - : msvc:static ; #static ; -install lib-install : ShapeHelpers : $(RDBASE)/bin ; - -exe main : testShapeHelpers.cpp ShapeHelpers - ../SmilesParse//SmilesParse ../FileParsers//FileParsers - ../MolTransforms//MolTransforms ../Substruct//Substruct ../MolAlign//MolAlign - ../../Numerics/EigenSolvers//EigenSolvers - ../../Numerics/Alignment//Alignment - ..//GraphMol ../../DataStructs//DataStructs - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -install regrs : main - : testExecs ; - diff --git a/Code/GraphMol/ShapeHelpers/Wrap/Jamfile b/Code/GraphMol/ShapeHelpers/Wrap/Jamfile deleted file mode 100644 index 513d85fd8..000000000 --- a/Code/GraphMol/ShapeHelpers/Wrap/Jamfile +++ /dev/null @@ -1,22 +0,0 @@ -project wrapShapeHelpers : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdShapeHelpers : rdShapeHelpers.cpp - ..//ShapeHelpers - ../../MolTransforms//MolTransforms - ../..//GraphMol - ../../../Numerics/EigenSolvers//EigenSolvers - ../../../Geometry//RDGeometry - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs ../../../RDBoost//RDBoost - ; - -install pymod : rdShapeHelpers - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/GraphMol/SmilesParse/Jamfile b/Code/GraphMol/SmilesParse/Jamfile deleted file mode 100644 index ecbeda396..000000000 --- a/Code/GraphMol/SmilesParse/Jamfile +++ /dev/null @@ -1,38 +0,0 @@ -project GraphMol/SmilesParse : : ; -import os ; -import bison ; -import lex ; - -local RDBASE = [ os.environ RDBASE ] ; - - -lib SmilesParse : lex.yysmiles.cpp smiles.tab.cpp lex.yysmarts.cpp smarts.tab.cpp SmilesParse.cpp SmilesParseOps.cpp SmilesWrite.cpp SmartsWrite.cpp - ..//GraphMol ../..//RDGeneral//RDGeneral ../../Geometry//RDGeometry - : . msvc:static - msvc:YY_NO_UNISTD_H -; -install lib-install : SmilesParse : $(RDBASE)/bin ; - -cpp lex.yysmiles.cpp : smiles.ll : yysmiles_ - smiles.tab.cpp - ; -cpp smiles.tab.cpp : smiles.yy : yysmiles_ ; -cpp lex.yysmarts.cpp : smarts.ll : yysmarts_ - smarts.tab.cpp -; -cpp smarts.tab.cpp : smarts.yy : yysmarts_ ; - -exe test : test.cpp SmilesParse ..//GraphMol - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -exe smatest : smatest.cpp SmilesParse - ..//GraphMol ../Substruct//Substruct - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -install regrs : test smatest - : testExecs ; - - - diff --git a/Code/GraphMol/Subgraphs/Jamfile b/Code/GraphMol/Subgraphs/Jamfile deleted file mode 100644 index 8d57ab9f3..000000000 --- a/Code/GraphMol/Subgraphs/Jamfile +++ /dev/null @@ -1,26 +0,0 @@ -project GraphMol/Subgraphs : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib Subgraphs : Subgraphs.cpp SubgraphUtils.cpp -..//GraphMol ../../RDGeneral//RDGeneral - : msvc:static ; #static ; -install lib-install : Subgraphs : $(RDBASE)/bin ; - -exe test1 : test1.cpp Subgraphs - ../SmilesParse//SmilesParse - ..//GraphMol ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -exe test2 : test2.cpp Subgraphs - ../SmilesParse//SmilesParse - ..//GraphMol ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - ; - -install regrs : test1 test2 - : testExecs ; - - - - diff --git a/Code/GraphMol/Substruct/Jamfile b/Code/GraphMol/Substruct/Jamfile deleted file mode 100644 index 0373a1b97..000000000 --- a/Code/GraphMol/Substruct/Jamfile +++ /dev/null @@ -1,20 +0,0 @@ -project GraphMol/Substruct : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib Substruct : SubstructMatch.cpp SubstructUtils.cpp - ..//GraphMol ../..//RDGeneral//RDGeneral - : msvc:static ; #static ; -install lib-install : Substruct : $(RDBASE)/bin ; - -exe test1 : test1.cpp Substruct ..//GraphMol - ../../RDGeneral//RDGeneral ../../Geometry//RDGeometry - - ; - -install regrs : test1 - : testExecs ; - - - diff --git a/Code/GraphMol/Wrap/Jamfile b/Code/GraphMol/Wrap/Jamfile deleted file mode 100644 index 2ede3db3d..000000000 --- a/Code/GraphMol/Wrap/Jamfile +++ /dev/null @@ -1,44 +0,0 @@ -project wrapGraphMol : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdchem : rdchem.cpp Table.cpp Atom.cpp Bond.cpp Mol.cpp - Conformer.cpp RingInfo.cpp EditableMol.cpp - ../SmilesParse//SmilesParse ../ChemTransforms//ChemTransforms ../Substruct//Substruct - ..//GraphMol - ../../Geometry//RDGeometry - ../../RDGeneral//RDGeneral ../../DataStructs//DataStructs ../../RDBoost//RDBoost - ; - -python-extension rdmolops : rdmolops.cpp MolOps.cpp - ../SmilesParse//SmilesParse ../ChemTransforms//ChemTransforms ../Substruct//Substruct - ../Subgraphs//Subgraphs ../Fingerprints//Fingerprints - ../FileParsers//FileParsers - ..//GraphMol - ../../Catalogs//Catalogs ../../Geometry//RDGeometry - ../../RDGeneral//RDGeneral ../../DataStructs//DataStructs ../../RDBoost//RDBoost - ; - -python-extension rdmolfiles : rdmolfiles.cpp SDMolSupplier.cpp TDTMolSupplier.cpp - SmilesMolSupplier.cpp SmilesWriter.cpp SDWriter.cpp TDTWriter.cpp - ../SmilesParse//SmilesParse - ../FileParsers//FileParsers - ..//GraphMol - ../../Geometry//RDGeometry - ../../RDGeneral//RDGeneral ../../DataStructs//DataStructs ../../RDBoost//RDBoost - # uncomment the block below to include compressed SDMolSupplier support: - # CompressedSDMolSupplier.cpp /boost/iostreams//boost_iostreams msvc:/boost/iostreams//boost_zlib - #: - # RDK_NOGZIP RDK_NOBZIP2 - # SUPPORT_COMPRESSED_SUPPLIERS - ; - -install pymod : rdchem rdmolops rdmolfiles - : $(RDBASE)/rdkit/Chem ; - - - - - diff --git a/Code/Jamroot b/Code/Jamroot deleted file mode 100644 index 3812064ec..000000000 --- a/Code/Jamroot +++ /dev/null @@ -1,67 +0,0 @@ -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/boost-numeric-bindings - gcc:-Wno-unused-function - gcc:-Wno-deprecated - darwin:-Wno-unused-function - gcc:-fno-strict-aliasing - msvc:WIN32 - MISSING - 64:-fPIC - 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 : all-libraries all-wrappers ; - -alias minimal : DistGeom ForceField DataStructs Geometry Query RDGeneral Numerics ChemicalFeatures GraphMol//minimal -; - -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 - ; - diff --git a/Code/Jamroot.in b/Code/Jamroot.in deleted file mode 100644 index a1a1eb90e..000000000 --- a/Code/Jamroot.in +++ /dev/null @@ -1,65 +0,0 @@ -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) - gcc:-Wno-unused-function - gcc:-Wno-deprecated - darwin:-Wno-unused-function - gcc:-fno-strict-aliasing - msvc:WIN32 - NUMPY_INCLUDE_DIR - 64:-fPIC - 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 : all-libraries all-wrappers ; - -alias minimal : DistGeom ForceField DataStructs Geometry Query RDGeneral Numerics ChemicalFeatures GraphMol//minimal -; - -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 - ; diff --git a/Code/ML/Cluster/Murtagh/Jamfile b/Code/ML/Cluster/Murtagh/Jamfile deleted file mode 100644 index 369f4f934..000000000 --- a/Code/ML/Cluster/Murtagh/Jamfile +++ /dev/null @@ -1,13 +0,0 @@ -project ML/Cluster/Murtagh : : ; - -lib hc : hc.c hcdriver.c : static ; - -python-extension Clustering : Clustering.cpp hc : #/boost/python//boost_python /boost/thread//boost_thread -; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; -install pymod : Clustering : $(RDBASE)/rdkit/ML/Cluster ; - - - diff --git a/Code/ML/Data/Jamfile b/Code/ML/Data/Jamfile deleted file mode 100644 index b4b30510e..000000000 --- a/Code/ML/Data/Jamfile +++ /dev/null @@ -1,6 +0,0 @@ -project ML/Data : : requirements /boost/python//boost_python /boost/thread//boost_thread ; - -python-extension cQuantize : cQuantize.cpp ../InfoTheory//InfoTheory -; - -install pymod : cQuantize : $(RDBASE)/rdkit/ML/Data ; diff --git a/Code/ML/FeatureSelect/Wrap/Jamfile b/Code/ML/FeatureSelect/Wrap/Jamfile deleted file mode 100644 index 94f4e96e8..000000000 --- a/Code/ML/FeatureSelect/Wrap/Jamfile +++ /dev/null @@ -1,12 +0,0 @@ -project ML/FeatureSelect/Wrap : : requirements /boost/python//boost_python /boost/thread//boost_thread ; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -python-extension rdFeatSelect : rdFeatSelect.cpp /RDKit_Externals//cmim - ../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs - ../../../RDBoost//RDBoost -: $(RDBASE)/External/cmim-1.0 -; - -install pymod : rdFeatSelect : $(RDBASE)/rdkit/ML/FeatureSelect ; diff --git a/Code/ML/InfoTheory/Jamfile b/Code/ML/InfoTheory/Jamfile deleted file mode 100644 index 49f8bdaf9..000000000 --- a/Code/ML/InfoTheory/Jamfile +++ /dev/null @@ -1,14 +0,0 @@ -project ML/InfoTheory : : ; - - - -lib InfoTheory : InfoBitRanker.cpp - : static ; - -import python ; -python-extension cEntropy : cEntropy.cpp InfoTheory : /boost/python//boost_python /boost/thread//boost_thread -; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; -install pymod : cEntropy : $(RDBASE)/rdkit/ML/InfoTheory ; diff --git a/Code/ML/InfoTheory/Wrap/Jamfile b/Code/ML/InfoTheory/Wrap/Jamfile deleted file mode 100644 index c905c4b9c..000000000 --- a/Code/ML/InfoTheory/Wrap/Jamfile +++ /dev/null @@ -1,14 +0,0 @@ -project ML/InfoTheory/Wrap : : requirements /boost/python//boost_python /boost/thread//boost_thread ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdInfoTheory : InfoBitRanker.cpp BitCorrMatGenerator.cpp rdInfoTheory.cpp - ..//InfoTheory -../../../RDGeneral//RDGeneral ../../../DataStructs//DataStructs -../../../RDBoost//RDBoost -; - - -install pymod : rdInfoTheory : $(RDBASE)/rdkit/ML/InfoTheory ; diff --git a/Code/Numerics/Alignment/Jamfile b/Code/Numerics/Alignment/Jamfile deleted file mode 100644 index a07a84eaa..000000000 --- a/Code/Numerics/Alignment/Jamfile +++ /dev/null @@ -1,17 +0,0 @@ -project Numerics/Alignment : : ; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -lib Alignment : AlignPoints.cpp -../../Geometry//RDGeometry ../../RDGeneral//RDGeneral -: msvc:static ; #static ; - -install lib-install : Alignment : $(RDBASE)/bin ; - -exe main : testAlignment.cpp Alignment ../../Geometry//RDGeometry ../../RDGeneral//RDGeneral ; - -install regrs : main : testExecs ; - - - diff --git a/Code/Numerics/Alignment/Wrap/Jamfile b/Code/Numerics/Alignment/Wrap/Jamfile deleted file mode 100644 index cda85bc4d..000000000 --- a/Code/Numerics/Alignment/Wrap/Jamfile +++ /dev/null @@ -1,15 +0,0 @@ -project wrapAlignment : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdAlignment : rdAlignment.cpp - ../../Alignment//Alignment ../../../Geometry//RDGeometry ../../../RDBoost//RDBoost ../../../RDGeneral//RDGeneral ; - -install pymod : rdAlignment : $(RDBASE)/rdkit/Numerics ; - - - - - diff --git a/Code/Numerics/EigenSolvers/Jamfile b/Code/Numerics/EigenSolvers/Jamfile deleted file mode 100644 index 7f0d8abe3..000000000 --- a/Code/Numerics/EigenSolvers/Jamfile +++ /dev/null @@ -1,17 +0,0 @@ -project Numerics/EigenSolvers : : ; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -lib EigenSolvers : PowerEigenSolver.cpp -../../Geometry//RDGeometry ../../RDGeneral//RDGeneral -: msvc:static ; #static ; -install lib-install : EigenSolvers : $(RDBASE)/bin ; - -exe main : testEigenSolvers.cpp EigenSolvers ../../RDGeneral//RDGeneral ; - - -install regrs : main : testExecs ; - - - diff --git a/Code/Numerics/Jamfile b/Code/Numerics/Jamfile deleted file mode 100644 index 6f8dab058..000000000 --- a/Code/Numerics/Jamfile +++ /dev/null @@ -1,10 +0,0 @@ -project Numerics : : ; - -alias all-libraries : Alignment EigenSolvers Optimizer ; - -exe main : testMatrices.cpp ../RDGeneral//RDGeneral ; - -install regrs : main : testExecs ; - - - diff --git a/Code/Numerics/Optimizer/Jamfile b/Code/Numerics/Optimizer/Jamfile deleted file mode 100644 index 3037cb2bb..000000000 --- a/Code/Numerics/Optimizer/Jamfile +++ /dev/null @@ -1,16 +0,0 @@ -project Numerics/Optimizer : : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib Optimizer : BFGSOpt.cpp LinearSearch.cpp -../../Geometry//RDGeometry ../../RDGeneral//RDGeneral -: msvc:static ; #static ; -install lib-install : Optimizer : $(RDBASE)/bin ; - -exe testOptimizer : testOptimizer.cpp Optimizer ../../RDGeneral//RDGeneral ; - -install regrs : testOptimizer : testExecs ; - - - diff --git a/Code/Query/Jamfile b/Code/Query/Jamfile deleted file mode 100644 index 631ab208b..000000000 --- a/Code/Query/Jamfile +++ /dev/null @@ -1,15 +0,0 @@ -project Query : : ; - -alias Query - : - : - : - : ./ - ; - -exe test : test.cpp Query ../RDGeneral//RDGeneral ; - -install regrs : test : testExecs ; - - - diff --git a/Code/RDBoost/Jamfile b/Code/RDBoost/Jamfile deleted file mode 100644 index 36ab50eac..000000000 --- a/Code/RDBoost/Jamfile +++ /dev/null @@ -1,12 +0,0 @@ -project RDBoost : requirements /boost/python//boost_python /boost/thread//boost_thread ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -lib RDBoost : Wrap.cpp : RDKIT_WRAP_DYN_LINK ; - -install lib-install : RDBoost : $(RDBASE)/bin ; - - - - - diff --git a/Code/RDBoost/Wrap/Jamfile b/Code/RDBoost/Wrap/Jamfile deleted file mode 100644 index c896899b4..000000000 --- a/Code/RDBoost/Wrap/Jamfile +++ /dev/null @@ -1,14 +0,0 @@ -project rdBase : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdBase : RDBase.cpp ..//RDBoost ../../RDGeneral//RDGeneral ; -install pymod : rdBase : $(RDBASE)/rdkit ; - - - - - - diff --git a/Code/RDGeneral/Jamfile b/Code/RDGeneral/Jamfile deleted file mode 100644 index 1d4e4ba5d..000000000 --- a/Code/RDGeneral/Jamfile +++ /dev/null @@ -1,15 +0,0 @@ -project RDGeneral : : ; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -obj Dict : Dict.cpp : off gcc:-g ; - -lib RDGeneral : Invariant.cpp types.cpp utils.cpp RDLog.cpp Dict : msvc:static ; -install lib : RDGeneral : $(RDBASE)/bin ; - -exe testDict : testDict.cpp RDGeneral ; -install testExecs : testDict ; - - - diff --git a/Code/SimDivPickers/Jamfile b/Code/SimDivPickers/Jamfile deleted file mode 100644 index 9f3769920..000000000 --- a/Code/SimDivPickers/Jamfile +++ /dev/null @@ -1,12 +0,0 @@ -project SimDivPickers : : ; - -import os ; -local RDBASE = [ os.environ RDBASE ] ; - - -lib SimDivPickers : DistPicker.cpp MaxMinPicker.cpp HierarchicalClusterPicker.cpp -../ML/Cluster/Murtagh//hc ../RDGeneral//RDGeneral - : msvc:static ; #static ; -install lib-install : SimDivPickers : $(RDBASE)/bin ; - - diff --git a/Code/SimDivPickers/Wrap/Jamfile b/Code/SimDivPickers/Wrap/Jamfile deleted file mode 100644 index ca1f879e0..000000000 --- a/Code/SimDivPickers/Wrap/Jamfile +++ /dev/null @@ -1,17 +0,0 @@ -project wrapSimDivPickers : requirements /boost/python//boost_python /boost/thread//boost_thread : ; -import os ; -local RDBASE = [ os.environ RDBASE ] ; - -import python ; - -python-extension rdSimDivPickers : MaxMinPicker.cpp HierarchicalClusterPicker.cpp - rdSimDivPickers.cpp ..//SimDivPickers ../../ML/Cluster/Murtagh//hc - ../../RDGeneral//RDGeneral ../../DataStructs//DataStructs - ../../RDBoost//RDBoost ; - -install pymod : rdSimDivPickers : $(RDBASE)/rdkit/SimDivFilters ; - - - - - diff --git a/External/Jamroot b/External/Jamroot deleted file mode 100644 index afc21ccd6..000000000 --- a/External/Jamroot +++ /dev/null @@ -1,25 +0,0 @@ -import os ; -local BOOSTHOME = [ os.environ BOOSTHOME ] ; -local RDBASE = [ os.environ RDBASE ] ; - -# Specify the path to the Boost project. -use-project boost - : $(BOOSTHOME) ; - -use-project RDKit - : $(RDBASE)/Code ; - - -project RDKit_Externals - : requirements . multi - #/boost/log//boost_log - $(RDBASE)/Code - msvc:WIN32 - 64:-fPIC - : default-build release ; - -alias cmim : cmim-1.0 ; - -alias all-libraries : cmim ; - - diff --git a/External/cmim-1.0/Jamfile b/External/cmim-1.0/Jamfile deleted file mode 100644 index 5244ef2b7..000000000 --- a/External/cmim-1.0/Jamfile +++ /dev/null @@ -1,12 +0,0 @@ -project cmim : : ; - - -lib fastentropy : - fastentropy.cc misc.cc -: static ; - -install lib-install : fastentropy : . ; - - - - diff --git a/INSTALL b/INSTALL index 9b3713202..7b5c80ad4 100644 --- a/INSTALL +++ b/INSTALL @@ -141,8 +141,7 @@ This section assumes that python is installed in c:\Python25, that the boost lib * If you are planning on using a development version of the RDKit: get a copy of the current RDKit source using subversion. If you're using the command-line client the command is: `svn co http://rdkit.svn.sourceforge.net/svnroot/rdkit/trunk c:\RDKit` * If you are planning on using a released version of the RDKit : get a copy of the most recent release and extract it into the directory c:\RDKit * Set the required environment variables (you can set this in cygwin or in windows. If you set them in windows, be sure to restart your cygwin window): - * RDBASE = c:\RDKit - * BOOST_ROOT = c:\boost\boost_1_37_0 + * RDBASE = c:\RDKit *Note* this variable is optional for the Q3 2010 release and later releases. * Make sure that the directory c:\Python25 is in your PATH * Make sure that the directory c:\RDKit\bin is in your PATH * Make sure that the directory c:\boost\lib is in your PATH @@ -151,7 +150,6 @@ This section assumes that python is installed in c:\Python25, that the boost lib == Building the Code == * follow the Installing Boost instructions above. * environment variables: - * RDBASE: the root directory of the RDKit distribution (e.g. c:/RDKit) * if you built your own version of boost and cmake complains about not being able to find it, define the environment variable BOOST_ROOT to point to the directory containing the boost source. * Configure the build: * Start the cmake gui @@ -165,9 +163,6 @@ This section assumes that python is installed in c:\Python25, that the boost lib * build the "INSTALL" target == Testing the Build (optional, but recommended) == - * create the databases used by the Python tests, requires sqlite3 to be installed: - * `sqlite3 $RDBASE/Data/RDTests.sqlt < $RDBASE/rdkit/Dbase/test_data/RDTests.sqlite` - * `sqlite3 $RDBASE/Data/RDData.sqlt < $RDBASE/rdkit/Dbase/test_data/RDData.sqlite` * cd to $RDBASE/build and run `ctest` * you're done! diff --git a/ReleaseNotes.txt b/ReleaseNotes.txt index 855e73876..1ea32a497 100755 --- a/ReleaseNotes.txt +++ b/ReleaseNotes.txt @@ -9,8 +9,9 @@ fingerprints that are not backwards compatible. Acknowledgements: - - Andrew Dalke, James Davidson, Paul Emsley, Peter Gedeck, Uwe Hoffmann, Christian Kramer, Markus - Kossner, TJ O'Donnell, Gianluca Sforna, Nik Stiefl, Riccardo Vianello + - Andrew Dalke, James Davidson, Paul Emsley, Peter Gedeck, + Uwe Hoffmann, Christian Kramer, Markus Kossner, TJ O'Donnell, + Gianluca Sforna, Nik Stiefl, Riccardo Vianello Bug Fixes: - A typo in the parameters for the Crippen clogp calculator was @@ -77,6 +78,7 @@ Other: - the PIL canvas should no longer generate warnings - Thanks to the help of Gianluca Sforna and Riccardo Vianello, it is now much easier to package and distribute the RDKit. + - the bjam-based build system has been removed. ****** Release_Q22010_1 ******* (Changes relative to Release_Q12010_1)