Re: [Rdkit-discuss] 2018_03_2 md5 checksum problems
Open-Source Cheminformatics and Machine Learning
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From: Greg L. <gre...@gm...> - 2018-06-28 19:53:46
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On Thu, Jun 28, 2018 at 12:52 PM Greg Landrum <gre...@gm...> wrote: > I don't think that should be a problem. The versions should already be > pinned to a particular commit of both libraries in this case: > > https://github.com/rdkit/rdkit/blob/Release_2018_03_2/External/CoordGen/CMakeLists.txt > > I'm somewhat confused that you're seeing md5 errors at all since the > 2018.03.2 version of the code doesn't have md5s for this package. > Sorry, mis-spoke here. The coordgen download isn't checking an md5 but the maeparser download is. I'm not at all sure where the problem is coming from though. -greg > @Kaushik: which version of the RDKit source are you using? > > -greg > > > > > On Thu, Jun 28, 2018 at 12:46 PM Dan Nealschneider < > dan...@sc...> wrote: > >> I've noticed this as well, I think it's because maeparser has been >> updated since it was pinned within RDKit. You can work around this by >> downloading the mae[arser manually to External outside the make process. >> This may also be required for coordgen. I'll also submit a PR to either >> ignore the md5sum for these packages for now (this is what is done for >> other fast moving packages) or to get the correct tagged version of these >> libraries. >> >> - dan nealschneider >> >> (né wandschneider) >> >> Senior Developer >> Schr*ö*dinger, Inc >> Portland, OR >> >> >> >> >> On Mon, Jun 25, 2018 at 2:19 PM Kaushik Lakkaraju <ka...@si...> >> wrote: >> >>> Hi all, >>> >>> I am trying to install rdkit from source on Ubuntu 14.04 using the >>> following commands. I have a previously compiled 2016 version on the same >>> machine, so my paths for boost, python etc are already set. >>> >>> The following is my sequence of steps: >>> >>> 1) wget https://github.com/rdkit/rdkit/archive/Release_2018_03_2.tar.gz >>> >>> 2) tar -xvzf Release_2018_03_2.tar.gz >>> >>> 3) cd rdkit-Release_2018_03_2 >>> >>> 4) mkdir build >>> >>> 5) cd build >>> >>> 6) cmake .. -DCMAKE_INSTALL_PREFIX=/data/kaushik/apps/rdkit-2018 >>> >>> Upon doing so, I bump into configuration errors : >>> >>> -- Boost version: 1.59.0 >>> >>> -- Found the following Boost libraries: >>> >>> -- python >>> >>> PYTHON Py_ENABLE_SHARED: 1 >>> >>> PYTHON USING LINK LINE: -pthread -shared -Wl,-O1 >>> -Wl,-Bsymbolic-functions -Wl,-Bsymbolic-functions -Wl,-z,relro >>> -fno-strict-aliasing -DNDEBUG -g -fwrapv -O2 -Wall -Wstrict-prototypes >>> -D_FORTIFY_SOURCE=2 -g -fstack-protector --param=ssp-buffer-size=4 -Wformat >>> -Werror=format-security >>> >>> -- Could NOT find Eigen3 (missing: EIGEN3_INCLUDE_DIR >>> EIGEN3_VERSION_OK) (Required is at least version "2.91.0") >>> >>> Eigen3 not found, disabling the Descriptors3D build. >>> >>> -- Boost version: 1.59.0 >>> >>> -- Found the following Boost libraries: >>> >>> -- serialization >>> >>> == Using strict rotor definition >>> >>> Downloading >>> https://codeload.github.com/schrodinger/maeparser/tar.gz/83368293dcc0eb07562dadfb7728b8d18d23a6cb. >>> .. >>> >>> CMake Error at Code/cmake/Modules/RDKitUtils.cmake:194 (MESSAGE): >>> >>> The md5 checksum for >>> >>> >>> /data/kaushik/src/rdkit-Release_2018_03_2/External/CoordGen/master.tar.gz >>> >>> is incorrect; expected: 32c0c3b315bba49fbf4c41a07aa58528, found: >>> >>> d41d8cd98f00b204e9800998ecf8427e >>> >>> Call Stack (most recent call first): >>> >>> External/CoordGen/CMakeLists.txt:9 (downloadAndCheckMD5) >>> >>> >>> >>> -- Configuring incomplete, errors occurred! >>> >>> >>> Have others seen this problem? Could somebody please help with >>> proceeding forward with installation? >>> >>> >>> Thanks, >>> >>> Kaushik >>> >>> >>> ------------------------------------------------------------------------------ >>> Check out the vibrant tech community on one of the world's most >>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >>> _______________________________________________ >>> Rdkit-discuss mailing list >>> Rdk...@li... >>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >>> >> >> ------------------------------------------------------------------------------ >> Check out the vibrant tech community on one of the world's most >> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdk...@li... >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > |