Sounds like a great way to go to me … simple and clear.
From: John Mayfield
Sent: Thursday, 14 February 2019 11:02 AM
To: Stesycki, Manuel
Cc: cdk-user@lists.sourceforge.net
Subject: Re: [Cdk-user] Tow problems about the calculation of molecular weight
As an aside we are thinking of
As an aside we are thinking of simplifying this to a single API point
*getMass(mol,
opt) *where the option lets you choose what you want.
The existing API points will still be valid but defer to this method.
John
On Thu, 14 Feb 2019 at 09:59, John Mayfield
wrote:
> Please note the correct way
Please note the correct way to get Molecular Weight is:
AtomContainerManipulator.getMolecularWeight(mol);
We are aware of the issue with the MolecularWeight descriptor - please see
the issue tracker.
On Thu, 14 Feb 2019 at 08:44, Stesycki, Manuel
wrote:
> Dear love_software0,
>
> i am
Dear love_software0,
i am running CDK Version 2.2.
As a test structure i used Benzene (CAS 71-43-2)
1) I calculate the mass by using:
double mw = AtomContainerManipulator.getMolecularWeight(mol);
2) To calculate the monoIsotopicMass i use:
IMolecularFormula form =
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