Re: [Rdkit-discuss] comparing two or more tables of molecules

2016-11-28 Thread Rajarshi Guha
; > ___ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > -- Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science

[Rdkit-discuss] Postgres query performance

2017-11-30 Thread Rajarshi Guha
ons to boost substructure query performance? Thanks, -- Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science -- Check out the vibrant tech community on one of the world's most engaging t

Re: [Rdkit-discuss] Postgres query performance

2017-12-08 Thread Rajarshi Guha
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

Re: [Rdkit-discuss] Postgres query performance

2017-12-08 Thread Rajarshi Guha
: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

Re: [Rdkit-discuss] Postgres query performance

2017-12-11 Thread Rajarshi Guha
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

[Rdkit-discuss] Postgres indexing question

2018-01-05 Thread Rajarshi Guha
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

Re: [Rdkit-discuss] Postgres indexing question

2018-01-07 Thread Rajarshi Guha
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

[Rdkit-discuss] postgres cartridge not parsing a SMILES

2018-01-13 Thread Rajarshi Guha
=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

Re: [Rdkit-discuss] postgres cartridge not parsing a SMILES

2018-01-13 Thread Rajarshi Guha
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