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- aBrandNewMolecule.add("SMILES",smiles);
- aBrandNewMolecule.add("InChI",igf.getInChIGenerator(molecule).getInchi());
- aBrandNewMolecule.add("MOL",swriter.toString());
- aBrandNewMolecule.add("MDLV3000",mdlv3000);
- aBrandNewMolecule.add("MDLV2000",mdlv2000);
- aBrandNewMolecule.add("SDF",sdf);
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