@TestClass(value="org.openscience.cdk.smsd.tools.MoleculeSanityCheckTest") public class MoleculeSanityCheck extends Object
Constructor and Description |
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MoleculeSanityCheck() |
Modifier and Type | Method and Description |
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static IAtomContainer |
checkAndCleanMolecule(IAtomContainer molecule)
Modules for cleaning a molecule
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static void |
configure(IAtomContainer mol)
Fixes Aromaticity of the molecule
i.e.
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@TestMethod(value="testCheckAndCleanMolecule") public static IAtomContainer checkAndCleanMolecule(IAtomContainer molecule)
molecule
- @TestMethod(value="testFixAromaticity") public static void configure(IAtomContainer mol)
mol
-