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Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
ons to boost substructure query
performance?
Thanks,
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Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
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Check out the vibrant tech community on one of the world's most
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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 tryin
: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 Riccar
ope), 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
heap pages pointed to by the
Bitmap Index Scan node have to be scanned completely, is it feasible for
structurally similar compounds to be colocated in a heap page? Or is this
beyond the scope of the GiST index?)
--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Tra
On Sun, Jan 7, 2018 at 9:47 AM, Greg Landrum <greg.land...@gmail.com> wrote:
> Hi Rajarshi,
>
> On Sat, Jan 6, 2018 at 6:32 AM, Rajarshi Guha <rajarshi.g...@gmail.com>
> wrote:
>
>> Hi, I'm using RDkit 2017.09 with Postgres 9.5. I loaded in ChEMBL23 using
=CC(=C4)C5=CC=CN=C5)N=C3'
Position: 81
The SMILES is parsed by CDK and JChem and I can't see why this should fail.
I must be missing something obvious (?)
--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
ures which other programs accept.
>
> This warning about a too-high valence on a nitrogen is probably the most
> common failure message I get from RDKit's SMILES parser.
>
> Cheers,
>
>
> Andrew
> da...@dalkesci
My mistake - I realized that the PBF descriptor is part of the main codebase
On Tue, Nov 20, 2018 at 5:20 AM Andrew Dalke
wrote:
> On Nov 19, 2018, at 04:17, Rajarshi Guha wrote:
> > Hi, I check out the latest RDKit sources from master and I'm trying to
> compile the P
already have it installed via conda)
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attern is a naphthalene and the molecule to
> search has a benzene, that would count as a 60% match.
>
> Is there a way to do that in RDKit?
>
> Thanks a lot!
> --
> Gustavo Seabra
>
>
>
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work, but the more recent (and still functional)
>> RDKit-neo4j integration (https://github.com/rdkit/neo4j-rdkit) can
>> provide some patterns for how the RDKit java integration can be used in
>> this type of context.
>>
>> I hope this helps, and would be interested
t; not limited to, alteration, reproduction, communication, distribution or
>> any other form of dissemination) is strictly prohibited. If you are not the
>> intended addressee, please notify the originator promptly and delete this
>> e-mail and its attachment(s) (
outorado - Grupo de Química Medicinal e Biológica (NEQUIMED)
> Instituto de Química de São Carlos - Universidade de São Paulo - Brasil
> Av. Trabalhador Sancarlense, 400 - CEP: 13566-590 - São Carlos/SP
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t and
> would appreciate any help.
>
> Regards,
> Tristan
>
>
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