@TestClass(value="org.openscience.cdk.graph.invariant.InChINumbersToolsTest") public class InChINumbersTools extends Object
Constructor and Description |
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InChINumbersTools() |
Modifier and Type | Method and Description |
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static long[] |
getNumbers(IAtomContainer atomContainer)
Makes an array containing the InChI atom numbers of the non-hydrogen
atoms in the atomContainer.
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static long[] |
getUSmilesNumbers(IAtomContainer container)
Obtain the InChI numbers for the input container to be used to order
atoms in Universal SMILES [OâBoyle, Noel, Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI, Journal of Cheminformatics, 2012, 4:?-?].
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@TestMethod(value="testSimpleNumbering,testHydrogens,testGlycine") public static long[] getNumbers(IAtomContainer atomContainer) throws CDKException
atomContainer
- The IAtomContainer
to analyze.CDKException
- When the InChI could not be generated@TestMethod(value="testGlycine_uSmiles") public static long[] getUSmilesNumbers(IAtomContainer container) throws CDKException
container
- the structure to obtain the numbers ofCDKException
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