Fix reading mass difference field.

k-ujihara · k-ujihara · commit 242586ec7462 · 2018-12-08T13:05:47.000+09:00
diff --git a/storage/ctab/src/main/java/org/openscience/cdk/io/MDLReader.java b/storage/ctab/src/main/java/org/openscience/cdk/io/MDLReader.java
@@ -449,7 +449,7 @@ private IAtomContainer readMolecule(IAtomContainer molecule) throws CDKException
                             int massDiff = Integer.parseInt(massDiffString);
                             if (massDiff != 0) {
                                 IIsotope major = Isotopes.getInstance().getMajorIsotope(element);
-                                atom.setAtomicNumber(major.getAtomicNumber() + massDiff);
+                                atom.setMassNumber(major.getMassNumber() + massDiff);
                             }
                         } catch (NumberFormatException | IOException exception) {
                             logger.error("Could not parse mass difference field");

Original file line number	Diff line number	Diff line change
`@@ -449,7 +449,7 @@ private IAtomContainer readMolecule(IAtomContainer molecule) throws CDKException`
`449`	`449`	`int massDiff = Integer.parseInt(massDiffString);`
`450`	`450`	`if (massDiff != 0) {`
`451`	`451`	`IIsotope major = Isotopes.getInstance().getMajorIsotope(element);`
`452`		`- atom.setAtomicNumber(major.getAtomicNumber() + massDiff);`
	`452`	`+ atom.setMassNumber(major.getMassNumber() + massDiff);`
`453`	`453`	`}`
`454`	`454`	`} catch (NumberFormatException \| IOException exception) {`
`455`	`455`	`logger.error("Could not parse mass difference field");`