public class SingleStructureRandomGenerator extends Object
Assign hydrogen counts to each heavy atom. The hydrogens should not be in the atom pool but should be assigned implicitly to the heavy atoms in order to reduce computational cost. Assign this AtomContainer to the SingleStructureRandomGenerator and retrieve a randomly generated, but correctly bonded structure by using the generate() method. You can then repeatedly call the generate() method in order to retrieve further structures.
Agenda:
Constructor and Description |
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SingleStructureRandomGenerator()
Constructor for the SingleStructureRandomGenerator object.
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SingleStructureRandomGenerator(long seed)
Constructor for the SingleStructureRandomGenerator object.
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Modifier and Type | Method and Description |
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IAtomContainer |
generate()
Generates a random structure based on the atoms in the given IAtomContainer.
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void |
setAtomContainer(IAtomContainer ac)
Sets the AtomContainer attribute of the SingleStructureRandomGenerator object.
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public SingleStructureRandomGenerator(long seed) throws Exception
Exception
public void setAtomContainer(IAtomContainer ac)
ac
- The new AtomContainer valuepublic IAtomContainer generate() throws CDKException
CDKException
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