Re: [Cdk-devel] adding a RemoveHydrogen funtion

[E.L. W. <eg...@us...>]

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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() ?

> If agreeable, would it go in AtomContainer or AtomContainerManipulator?

The MFAnalyser.removeHydrogens() methods should be relocated to=20
AtomContainerManipulator, I guess...

Egon

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