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core/src/main/java/org/openscience/cdk
data/src/main/java/org/openscience/cdk
interfaces/src/main/java/org/openscience/cdk/interfaces
isomorphism/src/main/java/org/openscience/cdk/isomorphism/matchers
silent/src/main/java/org/openscience/cdk/silent
descriptor/cip/src/main/java/org/openscience/cdk/geometry/cip Expand file tree Collapse file tree 6 files changed +249
-181
lines changed Original file line number Diff line number Diff line change @@ -442,6 +442,17 @@ public void setIsInRing(boolean ring) {
442442 atom .setIsInRing (ring );
443443 }
444444
445+
446+ @ Override
447+ public int getMapIdx () {
448+ return atom .getMapIdx ();
449+ }
450+
451+ @ Override
452+ public void setMapIdx (int mapidx ) {
453+ atom .setMapIdx (mapidx );
454+ }
455+
445456 @ Override
446457 public int hashCode () {
447458 return atom .hashCode ();
Original file line number Diff line number Diff line change @@ -490,6 +490,21 @@ public void setIsInRing(boolean ring) {
490490 setFlag (CDKConstants .ISINRING , ring );
491491 }
492492
493+ @ Override
494+ public int getMapIdx () {
495+ Integer mapidx = getProperty (CDKConstants .ATOM_ATOM_MAPPING );
496+ if (mapidx == null )
497+ return 0 ;
498+ return mapidx ;
499+ }
500+
501+ @ Override
502+ public void setMapIdx (int mapidx ) {
503+ if (mapidx < 0 )
504+ throw new IllegalArgumentException ("setMapIdx(val) value must be >= 0" );
505+ setProperty (CDKConstants .ATOM_ATOM_MAPPING , mapidx );
506+ }
507+
493508 /**
494509 * Returns a one line string representation of this Atom.
495510 * Methods is conform RFC #9.
Original file line number Diff line number Diff line change @@ -256,6 +256,20 @@ public interface IAtom extends IAtomType {
256256 */
257257 void setIsInRing (boolean ring );
258258
259+ /**
260+ * Access the map index for this atom.
261+ *
262+ * @return the map index (0 if not set)
263+ */
264+ int getMapIdx ();
265+
266+ /**
267+ * Set the map index for this atom.
268+ *
269+ * @param mapidx the new map index
270+ */
271+ void setMapIdx (int mapidx );
272+
259273 /**
260274 * {@inheritDoc}
261275 */
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