Added SDFiles for Pharos3D

Author: korffmo

src/main/java/com/actelion/research/chem/ExtendedMoleculeFunctions.java

@@ -72,6 +72,7 @@
 import com.actelion.research.chem.descriptor.DescriptorHandler;
 import com.actelion.research.chem.mcs.ListWithIntVec;
 import com.actelion.research.util.BurtleHasher;
+import com.actelion.research.util.Formatter;
 import com.actelion.research.util.datamodel.IntegerDouble;
 
 import java.util.*;
@@ -1720,4 +1721,19 @@ public final static List<IntegerDouble> getAllIndicesSortedByDistance(int [][] a
 		Collections.sort(li, IntegerDouble.getComparatorDouble());
 		return li;
 	}
+
+	public final static String toStringCoordinates(StereoMolecule m){
+
+		StringBuilder sb = new StringBuilder();
+		for (int i = 0; i < m.getAllAtoms(); i++) {
+			if(i>0)
+				sb.append("\n");
+			sb.append(Formatter.format2(m.getAtomX(i)));
+			sb.append(", ");
+			sb.append(Formatter.format2(m.getAtomY(i)));
+			sb.append(", ");
+			sb.append(Formatter.format2(m.getAtomZ(i)));
+		}
+		return sb.toString();
+	}
 }

src/main/java/com/actelion/research/chem/descriptor/DescriptorWeightsHelper.java

@@ -135,7 +135,7 @@ public static String toStringWeightLabels(int [] weightLabels){
 
     /**
      *
-     * @param s string with single digits '123456789'.
+     * @param s string with single digits '0123456789'.
      * @return
      */
     public static int [] parseSingleDigitString(String s) {