Thanks Greg.

Right now I have

rdkit                     2017.09.2.0      py27h080088d_1    rdkit

rdkit-postgresql          2016.03.3                py27_1    rdkit

But when I try to install the extension I get an error

chembl23=# create extension if not exists rdkit;

ERROR:  could not load library
"/home/rdkit/.conda/envs/ifx-rdkit-env/lib/postgresql/rdkit.so":
libAvalonLib.so.1: cannot open shared object file: No such file or directory

STATEMENT:  create extension if not exists rdkit;

ERROR:  could not load library
"/home/rdkit/.conda/envs/ifx-rdkit-env/lib/postgresql/rdkit.so":
libAvalonLib.so.1: cannot open shared object file: No such file or directory

Would this be related to the mismatch between the rdkit and rdkit-postgres
versions?

If so, what is the recommended way to get postgres to use the 2017 version
of rdkit?

On Fri, Dec 8, 2017 at 10:07 AM, 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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