Examples of org.openscience.jchempaint.inchi.InChI


        String eol=System.getProperty("line.separator");
        if (object instanceof IChemModel) {
            IAtomContainerSet mSet = ((IChemModel) object).getMoleculeSet();
            for (IAtomContainer atc : mSet.atomContainers()) {
                InChI inchi = InChITool.generateInchi(atc);
                out.write(inchi.getInChI()+eol);
                out.write(inchi.getAuxInfo()+eol);
                out.write(inchi.getKey()+eol);
            }
        }
        else if (object instanceof IAtomContainer) {
            IAtomContainer atc = (IAtomContainer) object;
            InChI inchi = InChITool.generateInchi(atc);
            out.write(inchi.getInChI()+eol);
            out.write(inchi.getAuxInfo()+eol);
            out.write(inchi.getKey()+eol);
        }
        out.close();
        return outFile;
    }

                if (model.getMoleculeSet().getAtomContainerCount() > 1) {
                    dialogText.append(GT.get("Structure") + " #" + (i + 1)
                            + eol);
                }
                try {
                    InChI inchi = InChITool.generateInchi(container);
                    dialogText.append(inchi.getInChI() + eol);
                    dialogText.append(inchi.getAuxInfo()+ eol);
                    dialogText.append(inchi.getKey() + eol);
                    
                } catch (Exception cdke) {
                    dialogText.append(GT.get("InChI generation failed")
                            + ": " + cdke.getMessage() + eol + eol);
                }

Related Classes of org.openscience.jchempaint.inchi.InChI

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