Update weighted PPPoints for Flexophore

Actelion · Jul 16, 2024 · bbc4b2d · bbc4b2d
1 parent 7163b49
commit bbc4b2d
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Showing 11 changed files with 126 additions and 218 deletions.
diff --git a/src/main/java/com/actelion/research/chem/descriptor/flexophore/ConstantsFlexophore.java b/src/main/java/com/actelion/research/chem/descriptor/flexophore/ConstantsFlexophore.java
@@ -11,4 +11,13 @@ public class ConstantsFlexophore {
 
 
     public static final String TAG_FLEXOPHORE_OBJECT =  "FlexDecoded";
+
+
+
+    public static final int LABEL_LOW = 0;
+    public static final int LABEL_NORMAL = 1;
+    public static final int LABEL_MANDATORY = 2;
+    public static final double VAL_WEIGHT_LOW = 0.5;
+    public static final double VAL_WEIGHT_NORMAL = 1;
+    public static final double VAL_WEIGHT_MANDATORY = 2;
 }
diff --git a/src/main/java/com/actelion/research/chem/descriptor/flexophore/IMolDistHist.java b/src/main/java/com/actelion/research/chem/descriptor/flexophore/IMolDistHist.java
@@ -44,11 +44,11 @@ public interface IMolDistHist extends ICompleteGraph {
 
 	byte [] getDistHist(int indexAt1, int indexAt2, byte[] arr);
 
-	boolean isInevitablePharmacophorePoint(int indexNode);
+	boolean isMandatoryPharmacophorePoint(int indexNode);
 
 	double getWeightPharmacophorePoint(int indexNode);
 
-	int getNumInevitablePharmacophorePoints();
+	int getNumMandatoryPharmacophorePoints();
 
 
 }
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
@@ -452,13 +452,13 @@ public int getSizeBytes(){
 	 * Only for interface compliance needed.
 	 */
 	@Override
-	public int getNumInevitablePharmacophorePoints() {
+	public int getNumMandatoryPharmacophorePoints() {
 		// TODO Auto-generated method stub
 		return 0;
 	}
 
 	@Override
-	public boolean isInevitablePharmacophorePoint(int indexNode) {
+	public boolean isMandatoryPharmacophorePoint(int indexNode) {
 		return false;
 	}
 	@Override