Hi Ed,

That generator doesn’t existing any more :-) - 1.5.4 was released yesterday https://github.com/cdk/cdk/wiki/1.5.4-Release-Notes


On 20 Dec 2013, at 15:43, Duece99 <duece99@users.sf.net> wrote:

[bugs:#1319] SmilesGenerator and Implicit -> Explicit Hydrogens

Status: open
Created: Fri Dec 20, 2013 03:43 PM UTC by Duece99
Last Updated: Fri Dec 20, 2013 03:43 PM UTC
Owner: nobody


I noticed this in the SmilesGenerator source code after finding that despite using the AtomContainerManipulator to remove hydrogen atoms from molecules, I still got explicit hydrogens in SMILES Strings:

 if (symbol.equals("*") && a.getImplicitHydrogenCount() != null && a.getImplicitHydrogenCount() > 0)

Is it intentional that the getImplicitHydrogenCount() method is used? I'm guessing this' a remnant of something that's otherwise been changed in a later version.


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