Thanks a lot - we'll give this a try

On Mon, Dec 11, 2017 at 12:56 AM, Greg Landrum <greg.land...@gmail.com>
wrote:

> This morning I managed to get at least something done. It should now be
> possible to install the cartridge for linux from the rdkit conda channel
> with the command:
> conda install -c rdkit rdkit-postgresql95
>
> caveats:
> - linux only. I built it on centos6, so it should work on just about any
> linux system though
> - requires you to use postgresql95 (also from the rdkit channel)
> - does not have pl/python installed
> - since I had to grab an early train this morning I haven't done much
> testing
>
> This is a long way from being optimal, but it should at least be
> functional. Please let me know if you get a chance to try it out.
>
> I *hope* that this will all get easier when we switch over to using the
> new compiler packages that are part of conda-build v3. I'm trying the first
> experiments with this now.
>
> -greg
>
>
> On Fri, Dec 8, 2017 at 4:07 PM, Greg Landrum <greg.land...@gmail.com>
> wrote:
>
>> At some point, in the not too distant future (I hope), there will be an
>> updated version of the cartridge.
>>
>> On Fri, Dec 8, 2017 at 3:55 PM, Rajarshi Guha <rajarshi.g...@gmail.com>
>> wrote:
>>
>>> Thanks Riccardo.
>>>
>>> While I can see Rdkit 2017.09.2.0 is available on conda (
>>> https://anaconda.org/search?q=rdkit), rdkit-postgres seems to be stuck
>>> at 2016.03.4
>>>
>>> Can I update the rdkit installation and use it to update the Postgres
>>> extension? Or must I wait for a rdkit-postgres conda with the right version
>>> of Rdkit?
>>>
>>> On Thu, Nov 30, 2017 at 6:03 PM, Riccardo Vianello <
>>> riccardo.viane...@gmail.com> wrote:
>>>
>>>> Hi Rajarshi,
>>>>
>>>> On Thu, Nov 30, 2017 at 10:31 PM, Rajarshi Guha <
>>>> rajarshi.g...@gmail.com> wrote:
>>>>
>>>>> Hi, I'm working on an application that is trying to do arbitrary
>>>>> substructure queries across ChEMBL 23. I pretty much followed the
>>>>> instructions at http://www.rdkit.org/docs/Cartridge.html on a
>>>>> Postgres 9.2 instance with RDKit 2016.03.1 all running on a Linux box with
>>>>> 88GB of RAM.
>>>>>
>>>>
>>>> some 2016 releases were affected by a bug in the cartridge Makefile
>>>> that disabled any compiler optimization. If possible, I would suggest
>>>> trying a more recent version (>= 2016.09.1).
>>>>
>>>> Best,
>>>> Riccardo
>>>>
>>>>
>>>
>>>
>>> --
>>> Rajarshi Guha | http://blog.rguha.net
>>> NIH Center for Advancing Translational Science
>>>
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>>>
>>
>


-- 
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
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