Re: [Cdk-devel] [cdk-bugs] [cdk:bugs] #1319 SmilesGenerator and Implicit -> Explicit Hydrogens

[John M. <joh...@gm...>]

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

J

On 20 Dec 2013, at 15:43, Duece99 <du...@us...> 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
> 
> Hello,
> 
> 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)
>                     buffer.append("H").append(a.getImplicitHydrogenCount());
> 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.
> 
> Ed.
> 
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