outDescriptorFile.write("Target (Bond Count)= " + mol2BondSize + " "); outDescriptorFile.write("Match (Size)= " + nAtomsMatched + " "); outDescriptorFile.write("Best Match= " + "\"" + mapping.toString() + "\"" + " "); outDescriptorFile.write("Time (ms):" + executionTime + " "); outDescriptorFile.newLine(); outDescriptorFile.write(mol2BondSize + "\t"); outDescriptorFile.write(nAtomsMatched + "\t"); outDescriptorFile.write("\"" + mapping.toString() + "\"" + "\t"); outDescriptorFile.write("Time (ms):" + executionTime + " "); outDescriptorFile.newLine();
System.out.println("MCS First Map: " + mcs.getFirstAtomMapping().toString()); System.out.println("MCS First size: " + mcs.getFirstAtomMapping().getCount());