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By: a guest on May 8th, 2012  |  syntax: None  |  size: 0.37 KB  |  hits: 13  |  expires: Never
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  1. RandomAccessMDLReader reader = new RandomAccessMDLReader(new File("compounds.sdf"));
  2. EncodingFingerprint fingerprinter = new Encoding2DMolprint();
  3.  
  4. Molecule molecule = reader.getMol(0);
  5. FeatureMap fingerprints = new FeatureMap(fingerprinter.getFingerprint(molecule));
  6.  
  7. for (IFeature fingerprint : fingerprints.getKeySet()) {
  8.     System.out.println(fingerprint.featureToString());
  9. }
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