Fingerprint was ignoring pseudo atoms... which these entire fragments…

… were.
cdk · Apr 25, 2017 · bf7847c · bf7847c
1 parent dfcf142
commit bf7847c
Showing 1 changed file with 6 additions and 2 deletions.
diff --git a/tool/builder3d/src/main/java/org/openscience/cdk/modeling/builder3d/TemplateHandler3D.java b/tool/builder3d/src/main/java/org/openscience/cdk/modeling/builder3d/TemplateHandler3D.java
@@ -81,9 +81,13 @@ public class TemplateHandler3D {
 
     private UniversalIsomorphismTester      universalIsomorphismTester = new UniversalIsomorphismTester();
 
+    private HybridizationFingerprinter fpr;
+
     private TemplateHandler3D() {
         templates = builder.newInstance(IAtomContainerSet.class);
         fingerprintData = new ArrayList<BitSet>();
+        fpr = new HybridizationFingerprinter();
+        fpr.setHashPseudoAtoms(true);
     }
 
     public static TemplateHandler3D getInstance() throws CDKException {
@@ -215,8 +219,8 @@ public void mapTemplates(IAtomContainer ringSystems, int numberOfRingAtoms) thro
 
         //logger.debug("Map Template...START---Number of Ring Atoms:"+numberOfRingAtoms);
         IAtomContainer ringSystemAnyBondAnyAtom = AtomContainerManipulator.anonymise(ringSystems);
-        BitSet ringSystemFingerprint = new HybridizationFingerprinter().getBitFingerprint(ringSystemAnyBondAnyAtom)
-                .asBitSet();
+        BitSet ringSystemFingerprint = fpr.getBitFingerprint(ringSystemAnyBondAnyAtom)
+                                                                       .asBitSet();
         boolean flagMaxSubstructure = false;
         boolean flagSecondbest = false;
         for (int i = 0; i < fingerprintData.size(); i++) {