Re: [Rdkit-discuss] Explicit hydrogens in substructure search

2018-01-18 Thread Andrey
The question has no sense indeed, sorry for confusion. Everything seems working now. Thank you! Andrew 15.01.2018 06:56, Greg Landrum >On Thu, Jan 11, 2018 at 7:23 PM, Andrey wrote: > > > > > I managed to get it working for Python wrapper. Could you please give me > > an idea how to implemen

Re: [Rdkit-discuss] Explicit hydrogens in substructure search

2018-01-14 Thread Greg Landrum
On Thu, Jan 11, 2018 at 7:23 PM, Andrey wrote: > > I managed to get it working for Python wrapper. Could you please give me > an idea how to implement it for Postgres cartridge? > > I don't understand the question. The blog post I pointed you to earlier in the thread: http://rdkit.blogspot.ch/201

Re: [Rdkit-discuss] Explicit hydrogens in substructure search

2018-01-11 Thread Andrey
Hi Greg, First of all, many thanks for all your help! I managed to get it working for Python wrapper. Could you please give me an idea how to implement it for Postgres cartridge? Kind regards, Andrew 13.12.2017 08:58, Greg Landrum >On Tue, Dec 12, 2017 at 7:28 PM, Andrey wrote: > > > > >

Re: [Rdkit-discuss] Explicit hydrogens in substructure search

2017-12-12 Thread Greg Landrum
On Tue, Dec 12, 2017 at 7:28 PM, Andrey wrote: > > Does this depend on removeHs() function? I mean, to make MergeQueryHs() > work, should I do removeHs=False first for all compounds in my database, to > preserve implicit\explicit hydrogens in their structure? > The MergeQueryHs() functionality i

Re: [Rdkit-discuss] Explicit hydrogens in substructure search

2017-12-12 Thread Andrey
Hi Greg, Does this depend on removeHs() function? I mean, to make MergeQueryHs() work, should I do removeHs=False first for all compounds in my database, to preserve implicit\explicit hydrogens in their structure? Thank you! Andrew 30.11.2017 22:26, Andrey >That's awesome, many thanks for y

Re: [Rdkit-discuss] Explicit hydrogens in substructure search

2017-11-30 Thread Andrey
That's awesome, many thanks for your help Greg. The blog article is great too. I'll try this out and let you know if there's any success. Kind regards, Andrew 30.11.2017 08:15, Greg Landrum >Hi Andrey, > > > On Thu, Nov 30, 2017 at 1:17 AM, Andrey wrote: > > > Dear RDKit community, > > >

Re: [Rdkit-discuss] Explicit hydrogens in substructure search

2017-11-29 Thread Greg Landrum
Hi Andrey, On Thu, Nov 30, 2017 at 1:17 AM, Andrey wrote: > Dear RDKit community, > > I'm setting up a chemical search engine based on RDKit, and I have > question about accounting explicit hydrogens. > I'm using Ketcher and Marvin JS as molecular editors to draw structure > queries for searchi