Re: [Cdk-devel] getHeavyAtoms() in MFAnalyser

[Stefan K. <ste...@un...>]

> On Wednesday 21 May 2003 13:05, Stefan Kuhn wrote:
> > there is a method getHeavyAtoms() in MFAnalyser, which removes Hydrog=
ens
> > from an AtomContainer, but also the bonds and does therefore not real=
ly
> > return a usefull AtomContainer.
>
> Thus it should actually return something like an AtomEnumeration...

I do think so as well.

> > I wrote a method which actually does this
> > and thought about replacing getHeavyAtoms() with it. Or does anybody =
see
> > any use for the current getHeavyAtoms() method ? If not, I would remo=
ve
> > it, else add an additional method (and change the return type of
> > getHeavyAtoms() to List, which seems more appropriate for me ?)
>
> Have it return a AtomEnumeration? Or maybe Atom[]...?
>
> Anyway, your method will return a AtomContainer in which only the hydro=
gens
> and the bonds to it are removed? But keep all other Bonds?

Exactly. And it sets the hydrogenCount accordingly.

> Such a method should probably be called removeHydrogens(AtomContainer).=
..

If we keep it in the MFAnalyser, the AtomContainer is set via the=20
constructor, so we would end up with removeHydrogens() and getHeavyAtoms(=
),=20
which would be OK. On the other hand, I can't see any connection to=20
MFAnalyser really. Is there a better place for these methods ?
Stefan

> Egon

--
Stefan Kuhn M. A.
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
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