Re: [openbabel-scripting] SD files data

[Noel O'B. <no...@ca...>]

On Mon, 2006-04-24 at 10:45 -0400, Geoffrey Hutchison wrote:
> On Apr 24, 2006, at 10:36 AM, Noel O'Boyle wrote:
> 
> > How can I access the data fields in an SD file? Such as...
> > ...
> > I am guessing that mymol.GetData() should do this, but it doesn't  
> > appear
> > to.
> 
> You're right. It should. But I haven't looked at how the wrapper  
> works. Probably...
> 
> data = mymol.GetData("Mol weight");   // returns type OBPairData
> data.GetValue()                       // returns 1234.567 or whatever

I think OB is misbehaving, then. mymol.GetData("NSC") returns None (the
Python object) and mymol.HasData("NSC") returns False.

> I need to write up some of those tutorials, don't I? Anyone have a  
> 25th hour?

How about an 11th hour? Did you see my email regarding the existence of
http://www.redbrick.dcu.ie/~noel/parseSD.html? Once I get a few more
examples together, it should give some sort of introduction for
cheminformaticians (although with a bias on Python and SD files).



> Cheers,
> -Geoff