C(=[H])([H])([H])([H])?

Hi John,

I'm a victim of cut and paste editing!

Mark

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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Reply to this email directly or view it on GitHub.

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])?

—
Reply to this email directly or view it on GitHub.

Will do.