@TestClass(value="org.openscience.cdk.tools.NormalizerTest") public class Normalizer extends Object
Constructor and Description |
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Normalizer() |
Modifier and Type | Method and Description |
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static boolean |
normalize(IAtomContainer ac,
Document doc)
The method takes an xml files like the following:
<replace-set> <replace>O=N=O</replace> <replacement>[O-][N+]=O</replacement> </replace-set> All parts in ac which are the same as replace will be changed according to replacement. |
@TestMethod(value="testNormalize") public static boolean normalize(IAtomContainer ac, Document doc) throws InvalidSmilesException, CDKException
ac
- The atomcontainer to normalize.doc
- The configuration file.InvalidSmilesException
- doc contains an invalid smiles.CDKException
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