[Rdkit-discuss] SDwriter

Dear Users, I was using the SDWriter in the rdkit kit to generate a SD file with mutiple entries generated using smiles and later assign SD tag data (e.g. pubchem_ID, IUPAC_name, etc). However at the end of each tag header I noticed there is a number (bolded): ... > * (1) * N1-(2-ethylbutyl)he

Re: [Rdkit-discuss] SDwriter

Andrew has pointed out) the only reason I can think of to do > so would be because it causes problems for some other piece of (likely > commonly used) software. > > Are the sequence numbers causing a problem for you? > > -greg > > > > > > > On Sat, Dec 17, 2016 at 1

[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

[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

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

import rdqueries > > In [3]: q = rdqueries.IsotopeGreaterQueryAtom(1) > > In [7]: list(x.GetIdx() for x in Chem.MolFromSmiles('CC[13CH3]' > ).GetAtomsMatchingQuery(q)) > Out[7]: [2] > > In [8]: list(x.GetIdx() for x in Chem.MolFromSmiles('[12CH3]CC[1

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 > *Date: *Wednesday 18 January 2017 at 20:47 > *To: *Greg Landrum > *Cc: *RDKit Discuss > *Subj

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 t

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

Yes, most common should be the correct term. Thanks, Milinda On Wed, Jan 18, 2017 at 5:49 PM, Peter S. Shenkin wrote: > You say "most stable", but I think you mean "most common." 2H is as stable > as 1H, but less common. > > -P. > > On Wed, Jan 18