introduced empty PPNode node

Actelion · Jan 26, 2024 · ddc13c5 · ddc13c5
1 parent 9f67b38
commit ddc13c5
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Showing 3 changed files with 6 additions and 4 deletions.
diff --git a/src/main/java/com/actelion/research/chem/descriptor/flexophore/MolDistHist.java b/src/main/java/com/actelion/research/chem/descriptor/flexophore/MolDistHist.java
@@ -505,7 +505,7 @@ public static List<PPNode> readNodes(String strMolDistHist){
 	}
 	public static MolDistHist readNodes2MDH(String strMolDistHist){
 
-		List<PPNode> liPPNode = readNodes( strMolDistHist);
+		List<PPNode> liPPNode = readNodes(strMolDistHist);
 		int size = liPPNode.size();
 		MolDistHist mdh = new MolDistHist(size);
 		for (PPNode ppNode : liPPNode) {

diff --git a/src/main/java/com/actelion/research/chem/descriptor/flexophore/MolDistHistHelper.java b/src/main/java/com/actelion/research/chem/descriptor/flexophore/MolDistHistHelper.java
@@ -85,8 +85,6 @@ public static MolDistHist assembleNoDistHist (MolDistHist ... arr){
                 mdh.addNode(arr[i].getNode(j));
             }
         }
-
-
         return mdh;
     }
     public static boolean isZero(byte [] b){

diff --git a/src/main/java/com/actelion/research/chem/descriptor/flexophore/PPNode.java b/src/main/java/com/actelion/research/chem/descriptor/flexophore/PPNode.java
@@ -613,10 +613,14 @@ public String toStringLongHardPPPoint(){
 	/**
 	 *
 	 * @param strNode i.e. 262,392,4358*2,8582,590088,598407
-	 * @return
+	 * @return the node with the atom types. If an empty string is given a node without atom types is returned.
 	 */
 	public static PPNode read(String strNode) {
 
+		if(strNode.length()==0){
+			return new PPNode();
+		}
+
 		String [] arr = strNode.split(SEPARATOR_ATOMS);
 
 		PPNode n = new PPNode();
-Original file line number
+Diff line change
@@ Expand Up @@
                     mdh.addNode(arr[i].getNode(j));
                 }
             }
             return mdh;
         }
         public static boolean isZero(byte [] b){
@@ Expand Down @@