Fix RDFProtonDescriptor_GDR

cdk · May 5, 2017 · a22d04f · a22d04f
1 parent 50a6127
commit a22d04f
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/...ic/src/main/java/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_GDR.java b/...ic/src/main/java/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_GDR.java
@@ -434,7 +434,7 @@ && getIfBondIsNotRotatable(mol,
                         aA.set(goodAtom1.getPoint3d().x, goodAtom1.getPoint3d().y, goodAtom1.getPoint3d().z);
                         aB.set(goodAtom0.getPoint3d().x, goodAtom0.getPoint3d().y, goodAtom0.getPoint3d().z);
                     }
-                    bB.set(middlePoint.x, middlePoint.y, middlePoint.z);
+                    bA.set(middlePoint.x, middlePoint.y, middlePoint.z);
                     bB.set(atom.getPoint3d().x, atom.getPoint3d().y, atom.getPoint3d().z);
                     angle = calculateAngleBetweenTwoLines(aA, aB, bA, bB);
                     partial = ((1 / (Math.pow(values[0], 2))) * Math.exp(smooth * (Math.pow((ghd - angle), 2))));