Re: [Rdkit-discuss] 2018_03_2 md5 checksum problems

[Greg L. <gre...@gm...>]

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
>>>
>>>
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