fix bug when checking for 3D coordinates

kaibioinfo · kaibioinfo · commit 4c9850217424 · 2020-07-06T20:28:27.000+02:00
diff --git a/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/CircularFingerprinter.java b/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/CircularFingerprinter.java
@@ -919,7 +919,7 @@ private int[] rubricTetrahedral(int aidx) {
                 break;
             }
             if (stereo == IBond.Stereo.UP_OR_DOWN) return null; // squiggly line: definitely not
-            Point3d o3d = atom.getPoint3d();
+            Point3d o3d = mol.getBond(bondAdj[aidx][n]).getOther(atom).getPoint3d();
             if (a3d != null && o3d != null && a3d.z != o3d.z) {
                 wedgeOr3D = true;
                 break;

Original file line number	Diff line number	Diff line change
`@@ -919,7 +919,7 @@ private int[] rubricTetrahedral(int aidx) {`
`919`	`919`	`break;`
`920`	`920`	`}`
`921`	`921`	`if (stereo == IBond.Stereo.UP_OR_DOWN) return null; // squiggly line: definitely not`
`922`		`- Point3d o3d = atom.getPoint3d();`
	`922`	`+ Point3d o3d = mol.getBond(bondAdj[aidx][n]).getOther(atom).getPoint3d();`
`923`	`923`	`if (a3d != null && o3d != null && a3d.z != o3d.z) {`
`924`	`924`	`wedgeOr3D = true;`
`925`	`925`	`break;`