diff --git a/jar/signatures-1.0-SNAPSHOT.jar b/jar/signatures-1.0-SNAPSHOT.jar index 8b23e7bed27..d0a2fb3c3f8 100644 Binary files a/jar/signatures-1.0-SNAPSHOT.jar and b/jar/signatures-1.0-SNAPSHOT.jar differ diff --git a/src/main/org/openscience/cdk/signature/AtomSignature.java b/src/main/org/openscience/cdk/signature/AtomSignature.java index fee5290dc73..eed84f3d2c5 100644 --- a/src/main/org/openscience/cdk/signature/AtomSignature.java +++ b/src/main/org/openscience/cdk/signature/AtomSignature.java @@ -71,6 +71,16 @@ public AtomSignature(int atomIndex, int height, IAtomContainer molecule) { this.molecule = molecule; super.create(atomIndex, molecule.getAtomCount(), height); } + + public AtomSignature(int atomIndex, int height, + InvariantType invariantType, IAtomContainer molecule) { + super(invariantType); + } + + public int getIntLabel(int vertexIndex) { + IAtom atom = molecule.getAtom(vertexIndex); + return atom.getMassNumber(); + } /* (non-Javadoc) * @see signature.AbstractVertexSignature#getConnected(int) diff --git a/src/test/org/openscience/cdk/signature/AtomSignatureTest.java b/src/test/org/openscience/cdk/signature/AtomSignatureTest.java index 2befbbd40ef..7b7c412b863 100644 --- a/src/test/org/openscience/cdk/signature/AtomSignatureTest.java +++ b/src/test/org/openscience/cdk/signature/AtomSignatureTest.java @@ -39,6 +39,30 @@ */ public class AtomSignatureTest extends AbstractSignatureTest { + @Test + public void integerInvariantsTest() { + IMolecule isotopeChiralMol = builder.newInstance(IMolecule.class); + isotopeChiralMol.addAtom(builder.newInstance(IAtom.class, "C")); + + IAtom s32 = builder.newInstance(IAtom.class, "S"); + s32.setMassNumber(32); + isotopeChiralMol.addAtom(s32); + + IAtom s33 = builder.newInstance(IAtom.class, "S"); + s33.setMassNumber(33); + isotopeChiralMol.addAtom(s33); + + IAtom s34 = builder.newInstance(IAtom.class, "S"); + s34.setMassNumber(34); + isotopeChiralMol.addAtom(s34); + + IAtom s36 = builder.newInstance(IAtom.class, "S"); + s36.setMassNumber(36); + isotopeChiralMol.addAtom(s36); + + + } + @Test public void heightTest() { IMolecule benzene = makeBenzene();