Re: [Rdkit-discuss] New module for RDKit - PANDAS integration
Dear Greg. Thank you your quick reply ! The modified version was worked without AvalonTools . That's nice tool . I appreciate your kindness. Takayuki 2013/4/22 Greg Landrum > Dear Takayuki, > > On Sun, Apr 21, 2013 at 1:30 PM, Taka Seri wrote: > > > > I'm interested in this work > > I want to use PandasTools. > > But I got error message, "ImportError: cannot import name pyAvalonTools". > > I just checked in a modified version that will work when the avalon > tools are not installed. > > If you want to install the avalon tools anyway, there's information > below that shows how: > > > > > So, I tried to rebuild RDKit like this. > > $ cmake -D RDK_BUID_AVALON_SUPPORT=ON > > But build was failed. > > > > -- Configuring done > > CMake Error at Code/cmake/Modules/RDKitUtils.cmake:35 (add_library): > > Cannot find source file: > > > > /common/layout.c > > > > Tried extensions .c .C .c++ .cc .cpp .cxx .m .M .mm .h .hh .h++ .hm > .hpp > > .hxx .in .txx > > Call Stack (most recent call first): > > External/AvalonTools/CMakeLists.txt:43 (rdkit_library) > > > > If anyone who has suggestion, please help me. > > You need to tell it where to find the source for the avalon tools. > > - Download the source from here: > > http://sourceforge.net/projects/avalontoolkit/files/AvalonToolkit_1.1_beta/AvalonToolkit_1.1_beta.source.tar/download > > - Create an avalon tools directory somewhere, for example in > /usr/local/src/avalontools. > - Extract the tar file in that directory. > - Run cmake as follows: > cmake -DAVALONTOOLS_DIR=/usr/local/src/avalontools/SourceDistribution > -DRDK_BUILD_AVALON_SUPPORT=ON > > Best, > -greg > -- Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] any experience "boost::bad_any_cast"
Hi Paul, On Sun, Apr 21, 2013 at 2:01 PM, wrote: > Dear RDKitters, > > did anyone running into this error message when outputting a SDF: > RuntimeError: boost::bad_any_cast: failed conversion using boost::any_cast One of the bug fixes in the next release (currently in beta) should help with this one. If it doesn't, or if you can't install either the beta or the svn version of the RDKit, it's probably relatively easy for me to get it fixed if you can provide an example script/data that shows the problem. -greg -- Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] New module for RDKit - PANDAS integration
Dear Takayuki, On Sun, Apr 21, 2013 at 1:30 PM, Taka Seri wrote: > > I'm interested in this work > I want to use PandasTools. > But I got error message, "ImportError: cannot import name pyAvalonTools". I just checked in a modified version that will work when the avalon tools are not installed. If you want to install the avalon tools anyway, there's information below that shows how: > > So, I tried to rebuild RDKit like this. > $ cmake -D RDK_BUID_AVALON_SUPPORT=ON > But build was failed. > > -- Configuring done > CMake Error at Code/cmake/Modules/RDKitUtils.cmake:35 (add_library): > Cannot find source file: > > /common/layout.c > > Tried extensions .c .C .c++ .cc .cpp .cxx .m .M .mm .h .hh .h++ .hm .hpp > .hxx .in .txx > Call Stack (most recent call first): > External/AvalonTools/CMakeLists.txt:43 (rdkit_library) > > If anyone who has suggestion, please help me. You need to tell it where to find the source for the avalon tools. - Download the source from here: http://sourceforge.net/projects/avalontoolkit/files/AvalonToolkit_1.1_beta/AvalonToolkit_1.1_beta.source.tar/download - Create an avalon tools directory somewhere, for example in /usr/local/src/avalontools. - Extract the tar file in that directory. - Run cmake as follows: cmake -DAVALONTOOLS_DIR=/usr/local/src/avalontools/SourceDistribution -DRDK_BUILD_AVALON_SUPPORT=ON Best, -greg -- Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] any experience "boost::bad_any_cast"
Dear RDKitters, did anyone running into this error message when outputting a SDF: RuntimeError: boost::bad_any_cast: failed conversion using boost::any_cast Cheers & Thanks, Paul This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you are not the intended recipient, you must not copy this message or attachment or disclose the contents to any other person. If you have received this transmission in error, please notify the sender immediately and delete the message and any attachment from your system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept liability for any omissions or errors in this message which may arise as a result of E-Mail-transmission or for damages resulting from any unauthorized changes of the content of this message and any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not guarantee that this message is free of viruses and does not accept liability for any damages caused by any virus transmitted therewith. Click http://www.merckgroup.com/disclaimer to access the German, French, Spanish and Portuguese versions of this disclaimer. -- Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] New module for RDKit - PANDAS integration
Dear Nikolas, Greg and All. I'm interested in this work I want to use PandasTools. But I got error message, "ImportError: cannot import name pyAvalonTools". So, I tried to rebuild RDKit like this. $ cmake -D RDK_BUID_AVALON_SUPPORT=ON But build was failed. -- Configuring done CMake Error at Code/cmake/Modules/RDKitUtils.cmake:35 (add_library): Cannot find source file: /common/layout.c Tried extensions .c .C .c++ .cc .cpp .cxx .m .M .mm .h .hh .h++ .hm .hpp .hxx .in .txx Call Stack (most recent call first): External/AvalonTools/CMakeLists.txt:43 (rdkit_library) If anyone who has suggestion, please help me. Thanks. Takayuki -- Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
