Hi, On Sun, Jan 15, 2012 at 10:12:03AM +0100, Greg Landrum wrote: > I'm very happy to announce that the next version of the RDKit -- > 2011.12 (a.k.a Q4 2011) -- is released.
I have uploaded 2011.12 to Debian now. Several minor issues have turned up, I believe they apply to previous versions as well though: 1. Running the test-suite in-place is either impossible or really tricky as the cmake puts the compiled objects below obj-* and leaves the python code (including the .pyc byte-code files) in the main source tree. I had to give up and just copy over rdkit recursively into obj-*. 2. cmake clean does not remove the .pyc files it generated. 3. Some .sqlt files appear in Projects/DbCLI/TestData/bzr (after running the test suite I assume) and they do not get removed by cmake clean either. 4. The following files get generated during build and are not cleaned by cmake: rdkit-201112/Code/RDGeneral/versions.h rdkit-201112/Code/GraphMol/SmilesParse/smiles.tab.hpp rdkit-201112/Code/GraphMol/SmilesParse/lex.yysmarts.cpp rdkit-201112/Code/GraphMol/SmilesParse/smarts.tab.cpp rdkit-201112/Code/GraphMol/SmilesParse/smarts.tab.hpp rdkit-201112/Code/GraphMol/SmilesParse/lex.yysmiles.cpp rdkit-201112/Code/GraphMol/SmilesParse/smiles.tab.cpp rdkit-201112/Code/GraphMol/Depictor/test_data/collisions.sdf rdkit-201112/Code/GraphMol/Depictor/test_data/test1out.sd rdkit-201112/Code/GraphMol/Depictor/test_data/cis_trans_cpp.sdf rdkit-201112/Code/GraphMol/Depictor/test_data/first_200.sdf rdkit-201112/Code/GraphMol/FileParsers/test_data/outNCI_few.sdf rdkit-201112/Code/GraphMol/FileParsers/test_data/outSmiles.csv rdkit-201112/Code/GraphMol/FileParsers/test_data/cdk2_stereo.sdf rdkit-201112/Code/GraphMol/FileParsers/test_data/outNCI_few.tdt rdkit-201112/Code/GraphMol/FileParsers/test_data/outNCI_first_200.props.sdf rdkit-201112/Code/GraphMol/SLNParse/sln.tab.cpp rdkit-201112/Code/GraphMol/SLNParse/lex.yysln.cpp rdkit-201112/Code/GraphMol/SLNParse/sln.tab.hpp rdkit-201112/Code/GraphMol/Wrap/test_data/outNCI_few.sdf rdkit-201112/Code/GraphMol/Wrap/test_data/outSmiles.txt rdkit-201112/rdkit/__init__.py rdkit-201112/rdkit/Chem/inchi.py It could be this is due to how Debian runs cmake (we set -DRDK_INSTALL_INTREE=OFF and -DRDK_INSTALL_STATIC_LIBS=OFF) currently, not sure. If not, I think cmake and/or setup.py (is the latter one even ran during build) should not create/modify files in the main tree, but put those under obj-*. Anyway, I admit I haven't digged too deep into this yet, so I might be talking total nonsense. Michael ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ Rdkit-devel mailing list Rdkit-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-devel
