Re: [Cdk-devel] methods for getting the mass of a molecule?

[Cyrus H. <ch...@bo...>]

D’oh! I always forget to look in */*/*.java when I’m grepping *.java and */*.java. That will learn me.

thanks!

Cyrus

On Jan 6, 2014, at 2:10 PM, John May <joh...@gm...> wrote:

> Hi Cyrus,
> 
> Quick search turned up -
> 
> AtomContainerManipulator.getNaturalExactMass(container);
> 
> and
> 
> AtomContainerManipulator.getTotalExactMass(container);
> 
> Thanks,
> J
> 
> On 6 Jan 2014, at 22:05, Cyrus Harmon <ch...@bo...> wrote:
> 
>> 
>> Hello CDK Developers,
>> 
>> Are there any functions in CDK for getting the various flavors of mass of an AtomContainer? I’ve rolled my own using getExactMass of the constituent atoms (and their implicit hydrogens), but I figured others might have come across this as well and there might be some built in functions for this that I haven’t found.
>> 
>> thanks!
>> 
>> Cyrus
>> 
>> 
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