Diff of /cdk-qa/trunk/projects/080813-00001/debug.bsh [000000] .. [r12013]  Maximize  Restore

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--- a
+++ b/cdk-qa/trunk/projects/080813-00001/debug.bsh
@@ -0,0 +1,26 @@
+#!/usr/bin/bsh
+
+import java.io.File;
+import java.io.FileReader;
+import java.io.BufferedReader;
+
+File cdkFile = new File("mol2.cdk.txt");
+BufferedReader cdkReader = new BufferedReader(new FileReader(cdkFile));
+File obFile = new File("mol2.zinc.txt");
+BufferedReader obReader = new BufferedReader(new FileReader(obFile));
+
+String cdkLine = cdkReader.readLine();
+String obLine = obReader.readLine();
+String zincID;
+while (cdkLine != null && obLine != null) {
+  // the molecule titles should always be the same, so don't worry about this.
+  String cdkAT = cdkLine.trim();
+  String obAT = obLine.trim();
+  if (cdkAT.startsWith("ZINC")) {
+    zincID = cdkAT;
+  } else if (!cdkAT.equals(obAT)) {
+    print(zincID + ": " + obAT + " -> " + cdkAT);
+  }
+  cdkLine = cdkReader.readLine();
+  obLine = obReader.readLine();
+}

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