On Fri, Jan 25, 2013 at 12:47 PM, JP <jeanpaul.ebe...@inhibox.com> wrote:
>
> Out of pedantry, why do some labels *not* have a numeric label (using
> 2012_12_1)? All atoms have a numeric id; so the label should all be
> attached to a numeric label e.g.
>
> mols = [ Chem.MolFromSmiles('CC(=O)CN(C)C'),
> Chem.MolFromSmiles('c1ccccc1C(=O)CN(c1ccccc1)C'),
> Chem.MolFromSmiles('COC(=O)CN')]
> if MCS.FindMCS(mols).smarts:
> core = Chem.MolFromSmarts(MCS.FindMCS(mols).smarts)
> for m in mols:
> chains = Chem.ReplaceCore(m,core,labelByIndex=True)
> print "chains", Chem.MolToSmiles(chains, True)
>
> Gives:
>
> chains [*]C.[2*]C.[2*]C
> chains [*]c1ccccc1.[2*]C.[2*]c1ccccc1
> chains [*]OC
>
> Now, where is the number label on each first entry? Not a big deal of
> course, but wrecks havoc with my regex.
It's the usual numbering starting at zero thing.... I will try and
figure out if there's an easy workaround and get back to you later
(this weekend most likely)
> Also should these lists be uniquified or not? Take a look at the first
> example (e.g. [2*]C.[2*]C)?
>
I guess that atom has two substituents.
-greg
------------------------------------------------------------------------------
Master Visual Studio, SharePoint, SQL, ASP.NET, C# 2012, HTML5, CSS,
MVC, Windows 8 Apps, JavaScript and much more. Keep your skills current
with LearnDevNow - 3,200 step-by-step video tutorials by Microsoft
MVPs and experts. ON SALE this month only -- learn more at:
http://p.sf.net/sfu/learnnow-d2d
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
