Re: [Rdkit-discuss] Check for Heavy Isotopes using RdKit

es, SlashDot.org! http://sdm.link/slashdot >> ___ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >> > -

Re: [Rdkit-discuss] Check for Heavy Isotopes using RdKit

Hi Bob, I am trying to filter out any compound that does not have the most stable isotopic form; (anything other than: 12C,1H,14N,16O, 31P, 32S) or to contain only MonoIsotopic compounds. Thanks, Milinda ​ -- Check out

Re: [Rdkit-discuss] Check for Heavy Isotopes using RdKit

> So you could loop over your molecules and then remove the ones that match > the smarts. > > Ciao > > Nik > > > > > > *From: *Milinda Samaraweera <milindaatw...@gmail.com> > *Date: *Wednesday 18 January 2017 at 20:47 > *To: *Greg Landrum <greg.land...@g

Re: [Rdkit-discuss] Check for Heavy Isotopes using RdKit

ant it to do? > > -greg > > > > On Wed, Jan 18, 2017 at 3:56 PM, Milinda Samaraweera < > milindaatw...@gmail.com> wrote: > >> Dear Experts, >> >> I am trying to figure out a way to exclude entries which contain heavy >> atoms (13C, 2H, 3H, etc), from a

[Rdkit-discuss] Check for Heavy Isotopes using RdKit

understand is how to detect entries with heavy isotopes: Is there an efficient and correct way of achieving this using rdkit? thanks, -- Milinda Samaraweera -- Check out the vibrant tech community on one of the world's most

[Rdkit-discuss] SD file read error

mmand prompt. -- Thanks, Milinda Samaraweera, -- Developer Access Program for Intel Xeon Phi Processors Access to Intel Xeon Phi processor-based developer platforms. With one year of Intel Parallel Studio XE. Training and

Re: [Rdkit-discuss] SDwriter

8 >> >> ... >> M END >> > * (2)* >> N1,N2-dimethyl-N2-[3-(methylamino)propyl]-N1-propylpropane-1,2-diamine >> >> > * (2) * >> 118883401 >> >> What is this number and how you avoid printing this number when SDwriter >> is used?