Sounds like a great way to go to me … simple and clear. From: John Mayfield <john.wilkinson...@gmail.com> Sent: Thursday, 14 February 2019 11:02 AM To: Stesycki, Manuel <stesy...@mpi-muelheim.mpg.de> 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 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
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