Ensure the ESSSR parameter is reported in the FP version info.

cdk · May 5, 2024 · 62e42c9 · 62e42c9
1 parent 031ba96
commit 62e42c9
Showing 1 changed file with 9 additions and 0 deletions.
diff --git a/...iptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/PubchemFingerprinter.java b/...iptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/PubchemFingerprinter.java
@@ -34,8 +34,11 @@
 import org.openscience.cdk.smarts.SmartsPattern;
 import org.openscience.cdk.tools.periodictable.PeriodicTable;
 
+import java.util.AbstractMap;
 import java.util.BitSet;
+import java.util.Collections;
 import java.util.HashMap;
+import java.util.List;
 import java.util.Map;
 
 /**
@@ -123,6 +126,12 @@ public PubchemFingerprinter(IChemObjectBuilder builder) {
         this(builder, true);
     }
 
+    @Override
+    protected List<Map.Entry<String, String>> getParameters() {
+        return Collections.singletonList(new AbstractMap.SimpleImmutableEntry<>("ESSSR",
+                                                                                Boolean.toString(esssr)));
+    }
+
     /**
      * Calculate 881 bit Pubchem fingerprint for a molecule.
      *