Hi Greg, First off thanks for this toolkit . It seems very powerful indeed.
I did run a make install . The output indicates that everything was normal ( see below) On a probably unrelated note , I was able to call rdkit from cinfony and calculate the molecular weight as indicated here ( http://code.google.com/p/cinfony/wiki/InstallationOnLinuxV10) But the rdk module does not seem to have gotten installed. Hari h...@hari:~/rdkit/trunk/build$ make install [ 1%] Built target fastentropy [ 3%] Built target RDGeneral [ 3%] Built target testDict [ 3%] Built target RDBoost [ 3%] Built target rdBase [ 6%] Built target DataStructs [ 6%] Built target testDataStructs [ 8%] Built target cDataStructs [ 10%] Built target RDGeometryLib [ 10%] Built target testGrid [ 11%] Built target testTransforms [ 13%] Built target rdGeometry [ 13%] Built target testMatrices [ 13%] Built target Alignment [ 14%] Built target testAlignment [ 15%] Built target rdAlignment [ 15%] Built target EigenSolvers [ 16%] Built target Optimizer [ 16%] Built target testOptimizer [ 19%] Built target ForceField [ 19%] Built target testForceField [ 19%] Built target rdForceField [ 21%] Built target DistGeometry [ 22%] Built target testDistGeom [ 23%] Built target DistGeom [ 24%] Built target Catalogs [ 34%] Built target GraphMol [ 39%] Built target SmilesParse [ 40%] Built target graphmolIterTest [ 46%] Built target FileParsers [ 46%] Built target graphmolMolOpsTest [ 47%] Built target graphmolTest1 [ 47%] Built target graphmolcpTest [ 47%] Built target graphmolqueryTest [ 48%] Built target SubstructMatch [ 49%] Built target graphmoltestCanon [ 49%] Built target graphmoltestChirality [ 50%] Built target graphmoltestPickler [ 51%] Built target Depictor [ 51%] Built target testDepictor [ 52%] Built target rdDepictor [ 52%] Built target smaTest1 [ 52%] Built target smiTest1 [ 52%] Built target fileParsersTest1 [ 53%] Built target testMol2ToMol [ 54%] Built target testMolSupplier [ 55%] Built target testMolWriter [ 55%] Built target testTplParser [ 56%] Built target testSubstructMatch [ 58%] Built target ChemReactions [ 59%] Built target testReaction [ 60%] Built target rdChemReactions [ 61%] Built target ChemTransforms [ 61%] Built target testChemTransforms [ 62%] Built target Subgraphs [ 62%] Built target testSubgraphs1 [ 62%] Built target testSubgraphs2 [ 64%] Built target FragCatalog [ 64%] Built target testFragCatalog [ 66%] Built target rdfragcatalog [ 67%] Built target Descriptors [ 68%] Built target testDescriptors [ 69%] Built target Fingerprints [ 69%] Built target rdMolDescriptors [ 70%] Built target testFingerprints [ 71%] Built target PartialCharges [ 72%] Built target rdPartialCharges [ 72%] Built target MolTransforms [ 72%] Built target testMolTransforms [ 72%] Built target rdMolTransforms [ 72%] Built target MolAlign [ 72%] Built target ForceFieldHelpers [ 72%] Built target DistGeomHelpers [ 73%] Built target testForceFieldHelpers [ 73%] Built target rdForceFieldHelpers [ 73%] Built target testDistGeomHelpers [ 73%] Built target rdDistGeom [ 73%] Built target testMolAlign [ 74%] Built target rdMolAlign [ 76%] Built target MolChemicalFeatures [ 76%] Built target testFeatures [ 78%] Built target rdMolChemicalFeatures [ 79%] Built target ShapeHelpers [ 80%] Built target testShapeHelpers [ 81%] Built target rdShapeHelpers [ 82%] Built target MolCatalog [ 82%] Built target testMolCatalog [ 82%] Built target rdMolCatalog [ 84%] Built target SLNParse [ 84%] Built target testSLNParse [ 84%] Built target rdSLNParse [ 87%] Built target rdchem [ 90%] Built target rdmolfiles [ 91%] Built target rdmolops [ 91%] Built target testQuery [ 92%] Built target testMatCalc [ 92%] Built target rdMetricMatrixCalc [ 92%] Built target hc [ 93%] Built target SimDivPickers [ 94%] Built target rdSimDivPickers [ 95%] Built target Clustering [ 96%] Built target rdFeatSelect [ 97%] Built target InfoTheory [ 98%] Built target cEntropy [ 99%] Built target rdInfoTheory [ 99%] Built target cQuantize [ 99%] Built target ChemicalFeatures [100%] Built target testChemicalFeatures [100%] Built target rdChemicalFeatures Install the project... -- Install configuration: "Release" -- Up-to-date: /home/hari/rdkit/trunk/bin/libRDGeneral.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libRDBoost.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/rdBase.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libDataStructs.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/DataStructs/cDataStructs.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libRDGeometryLib.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Geometry/rdGeometry.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libAlignment.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Numerics/rdAlignment.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libEigenSolvers.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libOptimizer.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libForceField.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/ForceField/rdForceField.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libDistGeometry.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/DistanceGeometry/DistGeom.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libCatalogs.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libGraphMol.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libDepictor.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdDepictor.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libSmilesParse.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libFileParsers.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libSubstructMatch.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libChemReactions.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdChemReactions.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libChemTransforms.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libSubgraphs.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libFragCatalog.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdfragcatalog.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libDescriptors.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdMolDescriptors.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libFingerprints.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libPartialCharges.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdPartialCharges.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libMolTransforms.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdMolTransforms.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libForceFieldHelpers.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdForceFieldHelpers.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libDistGeomHelpers.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdDistGeom.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libMolAlign.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdMolAlign.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libMolChemicalFeatures.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdMolChemicalFeatures.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libShapeHelpers.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdShapeHelpers.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libMolCatalog.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdMolCatalog.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libSLNParse.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdSLNParse.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdchem.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdmolops.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdmolfiles.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/DataManip/Metric/rdMetricMatrixCalc.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libSimDivPickers.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/SimDivFilters/rdSimDivPickers.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/ML/Cluster/Clustering.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/ML/FeatureSelect/rdFeatSelect.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/ML/InfoTheory/cEntropy.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/ML/InfoTheory/rdInfoTheory.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/ML/Data/cQuantize.so -- Up-to-date: /home/hari/rdkit/trunk/bin/libChemicalFeatures.so -- Up-to-date: /home/hari/rdkit/trunk/rdkit/Chem/rdChemicalFeatures.so On Mon, Jun 21, 2010 at 11:30 AM, Greg Landrum <[email protected]> wrote: > dumb question: did you run "make install" after running cmake? > > -greg > > On Mon, Jun 21, 2010 at 5:02 PM, hari jayaram <[email protected]> wrote: >> Hi I am trying to install the python wrappers with subversion trunk >> build of rdkit on a 64 bit Ubuntu 10.04 Lucid-Lynx. I did see on the >> wiki that Greg Landrum has gotten rdkit to build on this system. >> >> For cmake I used the command below And got the rdkit build to complete to >> 100%. >> >> cmake -DBOOST_ROOT=/usr/local/lib -D RDK_BUILD_PYTHON_WRAPPERS=on -D >> PYTHON_EXECUTABLE=/usr/bin/python .. >> >> The cmake script seems to find all components . But still I dont see >> any python wrappers installed anywhere. I am sorry I am a newbie , can >> someone tell me how to get rdkit to build the python wrappers. >> >> >> Thanks >> Hari >> >> >> h...@hari:~/rdkit/trunk/build$ cmake -DBOOST_ROOT=/usr/local/lib -D >> RDK_BUILD_PYTHON_WRAPPERS=on -D PYTHON_EXECUTABLE=/usr/bin/python .. >> -- The C compiler identification is GNU >> -- The CXX compiler identification is GNU >> -- Check for working C compiler: /usr/bin/gcc >> -- Check for working C compiler: /usr/bin/gcc -- works >> -- Detecting C compiler ABI info >> -- Detecting C compiler ABI info - done >> -- Check for working CXX compiler: /usr/bin/c++ >> -- Check for working CXX compiler: /usr/bin/c++ -- works >> -- Detecting CXX compiler ABI info >> -- Detecting CXX compiler ABI info - done >> -- Found PythonLibs: /usr/lib/libpython2.6.so >> -- Found PythonInterp: /usr/bin/python >> -- Boost version: 1.43.0 >> -- Found the following Boost libraries: >> -- python >> -- Found BISON: /usr/bin/bison >> -- Found FLEX: /usr/bin/flex >> -- Boost version: 1.43.0 >> -- Found the following Boost libraries: >> -- regex >> -- Configuring done >> -- Generating done >> -- Build files have been written to: /home/hari/rdkit/trunk/build >> >> ------------------------------------------------------------------------------ >> ThinkGeek and WIRED's GeekDad team up for the Ultimate >> GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the >> lucky parental unit. See the prize list and enter to win: >> http://p.sf.net/sfu/thinkgeek-promo >> _______________________________________________ >> Rdkit-discuss mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > ------------------------------------------------------------------------------ ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
