Added test to demonstrate bug where AtomPlacer3D().numberOfUnplacedHeavy...

...Atoms() counts explicit hydrogens as heavy atoms.
Please could you fix it up (Order.SINGLE) before the commit. Many thanks,

    M


From: John May 
Sent: Monday, September 01, 2014 9:12 PM
To: cdk/cdk 
Cc: mbv31602 
Subject: Re: [cdk] Added test to demonstrate bug where AtomPlacer3D().numberOfUnplacedHeavy... (#54)


In tool/builder3d/src/test/java/org/openscience/cdk/modeling/builder3d/AtomPlacer3DTest.java:

> @@ -104,6 +104,22 @@ private IAtomContainer makeAlphaPinene() {
>  		return mol;
>  	}
>      
> +    private IAtomContainer makeMethaneWithExplicitHydrogens() {
> +	    IAtomContainer mol = new AtomContainer();
> +		mol.addAtom(new Atom("C")); 
> +		mol.addAtom(new Atom("H")); 
> +		mol.addAtom(new Atom("H")); 
> +		mol.addAtom(new Atom("H")); 
> +		mol.addAtom(new Atom("H")); 
> +	
> +		mol.addBond(0, 1, IBond.Order.DOUBLE); 
[H]=C([H])([H])([H])?

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