jTextArea1.append("Overlap = " + comparison.getFirstAtomMapping().getCommonFragmentAsSMILES() + NEW_LINE); jTextArea1.setCaretPosition(jTextArea1.getDocument().getLength()); JLabel l3 = new JLabel("Overlap: " + comparison.getFirstAtomMapping().getCommonFragmentAsSMILES(), SwingConstants.CENTER);
s.append(", MCS: ").append(getCommonFragmentAsSMILES()); } catch (CDKException ex) { Logger.getLogger(AtomAtomMapping.class.getName()).log(Level.SEVERE, null, ex);
try { System.out.println("MCS " + isomorphism.getFirstAtomMapping().getCount() + ", " + isomorphism.getFirstAtomMapping().getCommonFragmentAsSMILES()); } catch (CloneNotSupportedException | CDKException e) { LOGGER.error(SEVERE, "Error in computing MCS ", e.getMessage()); System.out.println("mcs size " + mcs.getAtomAtomMapping().getCount()); System.out.println("mcs map " + mcs.getAtomAtomMapping().getMappingsByIndex()); System.out.println("mcs " + mcs.getAtomAtomMapping().getCommonFragmentAsSMILES()); System.out.println("\n\n\n "); } catch (CloneNotSupportedException | CDKException ex) {
s.append(", MCS: ").append(getCommonFragmentAsSMILES()); } catch (CDKException ex) { LOGGER.error(Level.SEVERE, null, ex);
synchronized void printMatch(BaseMapping isomorphism) { int overlap = isomorphism.getFirstAtomMapping().isEmpty() ? 0 : isomorphism.getFirstAtomMapping().getCount(); try { System.out.println("Q: " + isomorphism.getQuery().getID() + " T: " + isomorphism.getTarget().getID() + " atoms: " + isomorphism.getQuery().getAtomCount() + " atoms: " + isomorphism.getTarget().getAtomCount() + " overlaps: " + overlap + " mcs " + isomorphism.getFirstAtomMapping().getCommonFragmentAsSMILES()); } catch (CloneNotSupportedException | CDKException ex) { LOGGER.error(Level.SEVERE, "Print MCS ", ex.getMessage()); } }