Package org.openscience.cdk.smiles

Examples of org.openscience.cdk.smiles.SmilesGenerator.create()

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        e.printStackTrace();
      }
            this.mol=sw.toString();
            SmilesGenerator sg=SmilesGenerator.isomeric();
            try {
                smiles = sg.create(tocopy);
            } catch (CDKException ex) {
                logger.error("Could not create SMILES: ", ex.getMessage());
                logger.debug(ex);   
            }
            // SVG output
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    StringBuilder sb = new StringBuilder();
        for(IAtomContainer container : ChemModelManipulator.getAllAtomContainers(model)) {
            if (sb.length() > 0)
                sb.append('.');
            sb.append(smigen.create(container));
        }
       
        return sb.toString();
  }
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