Examples of org.openscience.cdk.fingerprint.Fingerprinter

  public LuceneChemicalIndex(File indexFile, boolean makeNew) throws Exception {
    this.indexFile = indexFile;
    myAnalyzer = new StandardAnalyzer();
    indexWriter = new IndexWriter(indexFile, myAnalyzer, makeNew, MaxFieldLength.UNLIMITED);
    indexWriter.setSimilarity(new ChemicalSimilarity());
    fingerprinter = new Fingerprinter();
    indexSearcher = null;
  }

  Set<String> inchis;
  Map<String,IMolecule> molecules;
  Map<String,BitSet> fingerprints;
  
  public SimilarityMatrix(Set<String> inchis) throws Exception {
    Fingerprinter fingerprinter = new Fingerprinter();
    this.inchis = inchis;
    molecules = new HashMap<String,IMolecule>();
    fingerprints = new HashMap<String,BitSet>();
    for(String inchi : inchis) {
      IMolecule mol = ConverterToInChI.getMolFromInChI(inchi);
      if(mol != null) {
        molecules.put(inchi, mol);
        fingerprints.put(inchi, fingerprinter.getFingerprint(mol));
      }
    }
  }

Related Classes of org.openscience.cdk.fingerprint.Fingerprinter

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