[r12013]: cdk-qa / trunk / projects / 080813-00001 / debug.bsh  Maximize  Restore  History

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#!/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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