Re: [Cdk-devel] adding a RemoveHydrogen funtion

[Rajarshi G. <rx...@ps...>]

On Tue, 2004-11-23 at 14:47 +0100, E.L. Willighagen wrote:
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> On Tuesday 23 November 2004 14:35, Rajarshi Guha wrote:
> > Hi, would it be possible to add a method to the AtomContainer class that
> > can be used to remove hydrogens from an AtomContainer?
> >
> > I realise this is trivial (3 or 4 line) method, but I've been using it a
> > number of times in my code and I could make my own library of helper
> > functions - but it seems useful enough to include it in the CDK.
> 
> Something like cdk.tools.MFAnalyser.removeHydrogens() ?

Aah, thanks

> > If agreeable, would it go in AtomContainer or AtomContainerManipulator?
> 
> The MFAnalyser.removeHydrogens() methods should be relocated to 
> AtomContainerManipulator, I guess...


I'll move it and update CVS

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Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net>
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