small fix ConformerSetGenerator

Actelion · Jan 4, 2024 · 6837b8d · 6837b8d
1 parent 7c2a9b6
commit 6837b8d
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/main/java/com/actelion/research/chem/conf/ConformerSetGenerator.java b/src/main/java/com/actelion/research/chem/conf/ConformerSetGenerator.java
@@ -76,7 +76,7 @@ public ConformerSet generateConformerSet(StereoMolecule mol) {
 */
 		StereoMolecule largestFragment = mol.getCompactCopy();
 		largestFragment.stripSmallFragments();
-		StereoMolecule canonicalFragment = new Canonizer(largestFragment).getCanMolecule();
+		StereoMolecule canonicalFragment = new Canonizer(largestFragment).getCanMolecule(true);
 
 		int maxTorsionSets = (int) Math.max(2 * mMaxNrConfs, (1000 * Math.sqrt(mMaxNrConfs)));
 		ConformerGenerator cg = new ConformerGenerator(mSeed,false);