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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