@TestClass(value="org.openscience.cdk.smsd.helper.MolHandlerTest") public class MolHandler extends Object
Constructor and Description |
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MolHandler(IAtomContainer container,
boolean removeHydrogen,
boolean cleanMolecule)
Creates a new instance of MolHandler
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MolHandler(String MolFile,
boolean removeHydrogen,
boolean cleanMolecule)
Creates a new instance of MolHandler
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Modifier and Type | Method and Description |
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IAtomContainer |
getMolecule()
Returns the modified container
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boolean |
getRemoveHydrogenFlag()
Returns true if hydrogens were made implicit else return false
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@TestMethod(value="MolHandlerTest") public MolHandler(String MolFile, boolean removeHydrogen, boolean cleanMolecule)
MolFile
- atomContainer file namecleanMolecule
- removeHydrogen
- @TestMethod(value="MolHandlerTest") public MolHandler(IAtomContainer container, boolean removeHydrogen, boolean cleanMolecule)
container
- Molecule AtomContainercleanMolecule
- removeHydrogen
- @TestMethod(value="testGetMolecule") public IAtomContainer getMolecule()
@TestMethod(value="testGetRemoveHydrogenFlag") public boolean getRemoveHydrogenFlag()