fix charge balance for Br, Bl, and I

Author: caodac

build.xml

@@ -37,7 +37,7 @@
 	this version date should be updated only when the underlying
 	hash will change!
     -->
-    <property name="version" value="20160823"/>
+    <property name="version" value="20170222"/>
     <echo file="src/lychi/Version.java">package lychi;
 public final class Version {
    public static final String VERSION = "${version}";    

src/lychi/LyChIStandardizer.java

@@ -2557,16 +2557,26 @@ int chargeBalance (Molecule mol) {
                 for (int i = 0; i < atoms.length; ++i) {
                     int ch = atoms[i].getCharge();
                     int hc = atoms[i].getImplicitHcount();
-                    if (atoms[i].getAtno() == 8 && hc > 0 && ch == 0) {
-                        cand.add(i);
+                    switch (atoms[i].getAtno()) {
+                    case 8: // O
+                    case 17: // Cl
+                    case 35: // Br
+                    case 53: // I
+                        if (hc > 0 && ch == 0) {
+                            cand.add(i);
+                        }
+                        break;
                     }
                 }
 
                 while (net > 0 && !cand.isEmpty()) {
                     int minrank = Integer.MAX_VALUE;
                     Integer atom = null;
                     for (Integer a : cand) {
-                        if (rank[a] < minrank) {
+                        if (rank[a] < minrank
+                            || (rank[a] == minrank
+                                && atoms[a].getAtno()
+                                < atoms[atom].getAtno())) {
                             minrank = rank[a];
                             atom = a;
                         }