Beispiel #1
0
 public void setSmarts(String smarts) throws SMARTSException {
   joeSmartsPatern = null;
   joeSmartsPatern = new JOESmartsPattern();
   if (!joeSmartsPatern.init(smarts))
     throw new SMARTSException("Invalid SMARTS pattern " + smarts);
   this.smarts = smarts;
 }
Beispiel #2
0
 public String getImplementationDetails() {
   if (joeSmartsPatern == null) return "Joelib SMARTS";
   else return joeSmartsPatern.getClass().getName();
 }
Beispiel #3
0
 public int hasSMARTSPattern(JOEMol mol) throws SMARTSException {
   if (joeSmartsPatern == null) throw new SMARTSException("Undefined SMARTS pattern");
   joeSmartsPatern.match(mol);
   return joeSmartsPatern.numMatches();
 }