Re: [Rdkit-discuss] Stereochemistry question

On Mon, Mar 14, 2016 at 6:39 AM, Jean-Marc Nuzillard < jm.nuzill...@univ-reims.fr> wrote: > > You might want also to consider nitrones > https://en.wikipedia.org/wiki/Nitrone > that are sometimes written (CAS does it!) with > a nitrogen atom surrounded by a C=C and a C=O double bond. >

Re: [Rdkit-discuss] compiling error with C++ on maverick

On Sat, Mar 12, 2016 at 5:00 AM, Yingfeng Wang wrote: > Greg, > > Thanks. Your suggestion solves my problem. I add the following part in my > compiling command. > > -L/Users/yingfeng/software/RDKit/rdkit-Release_2015_03_1/lib -lRDInchiLib > -lInChi -lGraphMol -lRDGeneral > >

[Rdkit-discuss] creating new properties on a molecule

I want to create some new properties for an RDKit molecule and add calculated values for them. I have tried using SetProp() to create the properties but this only appears to modify values of already-present properties. Is there something else I should be using to create them? thanks, Chris

Re: [Rdkit-discuss] creating new properties on a molecule

Hi Chris No - that should just work: m = Chem.MolFromSmiles("CC") list(m.GetPropNames()) [] m.SetProp("NewProp","TheNewProp") list(m.GetPropNames()) ['NewProp'] m.GetProp("NewProp") 'TheNewProp' Ciao Nik From: chris dalton > Date: Monday 14

Re: [Rdkit-discuss] creating new properties on a molecule

Hi Chris, Can you please show an example where it doesn't work? It certainly should and, at least for this simple example, does for me: In [14]: m = Chem.MolFromSmiles('CC') In [15]: m.SetProp('prop1','4') In [16]: m.SetIntProp('prop2',12) In [17]: list(m.GetPropNames()) Out[17]: ['prop1',

Re: [Rdkit-discuss] rdkit installation problem

Just a reminder for my query... found some previous solutions ... installed Microsoft Visual C++ 2010 Redistributable Package (x86) copied msvcp100 msvcr100 dll in miniconda folder no luck should I switch to normal python instead of miniconda ? On Mon, Mar 14, 2016 at 10:20 AM, kapil dhingra

Re: [Rdkit-discuss] Stereochemistry question

Dear all, for sure, having a double bond surrounded by four single bonds makes the assignment of the E/Z configuration simpler. My might want also to consider nitrones https://en.wikipedia.org/wiki/Nitrone that are sometimes written (CAS does it!) with a nitrogen atom surrounded by a C=C and a

Re: [Rdkit-discuss] Stereochemistry question

Dear all, for sure, having a double bond surrounded by four single bonds makes the assignment of the E/Z configuration simpler. You might want also to consider nitrones https://en.wikipedia.org/wiki/Nitrone that are sometimes written (CAS does it!) with a nitrogen atom surrounded by a C=C and a