Ok, then is it a bug or a feature that these donít include the mass of the implicit hydrogens:

ABCL-CDK-EXAMPLES> (java:jstatic "getNaturalExactMass" |AtomContainerManipulator| (read-smiles-string "C"))
12.010735896788d0

thanks again,

Cyrus

On Jan 6, 2014, at 2:10 PM, John May <john.wilkinsonmay@gmail.com> 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-cdk@bobobeach.com> wrote:


Hello CDK Developers,

Are there any functions in CDK for getting the various flavors of mass of an AtomContainer? Iíve 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 havenít found.

thanks!

Cyrus


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