Re: [Rdkit-discuss] Ring membership

2016-09-29 Thread Marco Stenta
to do a bit more work. > > Best, > -greg > > > > _____ > From: Marco Stenta <marco.ste...@gmail.com> > Sent: Thursday, September 29, 2016 4:13 PM > Subject: [Rdkit-discuss] Ring membership > To: <rdkit-discuss@lists.sourceforge.net>

Re: [Rdkit-discuss] Ring membership

2016-09-29 Thread Greg Landrum
ail.com> Sent: Thursday, September 29, 2016 4:13 PM Subject: [Rdkit-discuss] Ring membership To: <rdkit-discuss@lists.sourceforge.net> Dear Colleagues,I am working on intramolecular hydrogen bonds, formed between donor-acceptors separated by 2,3,4 atoms, as described in the Roche paper:Kuhn,

Re: [Rdkit-discuss] Ring membership

2016-09-29 Thread Paul Emsley
On 29/09/16 15:12, Marco Stenta wrote: > Dear Colleagues, > I am working on intramolecular hydrogen bonds, formed between > donor-acceptors separated by 2,3,4 atoms, as described in the Roche paper: > Kuhn, B.; Mohr, P.; Stahl, M. J. Med. Chem. 2010, 53, 2601. > > I will use SMARTS and RDKIT to

[Rdkit-discuss] Ring membership

2016-09-29 Thread Marco Stenta
Dear Colleagues, I am working on intramolecular hydrogen bonds, formed between donor-acceptors separated by 2,3,4 atoms, as described in the Roche paper: Kuhn, B.; Mohr, P.; Stahl, M. J. Med. Chem. 2010, 53, 2601. I will use SMARTS and RDKIT to identify and classify IMHB. I see from