Thanks for helping out Greg and Dan.
@Greg, rdkit version 2018_03_2.
-Kaushik
On Thu, Jun 28, 2018 at 3:53 PM, Greg Landrum <greg.land...@gmail.com>
wrote:
>
>
> On Thu, Jun 28, 2018 at 12:52 PM Greg Landrum <greg.land...@gmail.com>
> 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.nealschneider@
>> schrodinger.com> 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 <kaus...@silcsbio.com>
>>> 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
>>>> Rdkit-discuss@lists.sourceforge.net
>>>> 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
>>> Rdkit-discuss@lists.sourceforge.net
>>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>>>
>>
--
Sirish Kaushik Lakkaraju, Ph.D.,
Director, Product Development
SilcsBio, LLC
8 Market Place, Suite 300
Baltimore, MD 21202
(979) 587-3245
www.silcsbio.com
------------------------------------------------------------------------------
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
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
