SingleStructureRandomGenerator (cdk 2.9 API)

java.lang.Object
- org.openscience.cdk.structgen.SingleStructureRandomGenerator

```
public class SingleStructureRandomGenerator
extends Object
```
Randomly generates a single, connected, correctly bonded structure for a given molecular formula. To see it working run the graphical test org.openscience.cdk.test.SingleStructureRandomGeneratorTest and add more structures to the panel using the "More" button. In order to use this class, use MFAnalyser to get an AtomContainer from a molecular formula string.
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:
- add a method for randomly adding hydrogens to the atoms
- add a seed for random generator for reproducability
Author:

steinbeck

Source code:
main

Belongs to CDK module:
structgen

Created on:

2001-09-04

Constructor Summary

Constructors
Constructor	Description
`SingleStructureRandomGenerator()`	Constructor for the SingleStructureRandomGenerator object.
`SingleStructureRandomGenerator(long seed)`	Constructor for the SingleStructureRandomGenerator object.

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`IAtomContainer`	`generate()`	Generates a random structure based on the atoms in the given IAtomContainer.
`void`	`setAtomContainer(IAtomContainer ac)`	Sets the AtomContainer attribute of the SingleStructureRandomGenerator object.

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

- Constructor Detail
  - SingleStructureRandomGenerator
```
public SingleStructureRandomGenerator(long seed)
                               throws Exception
```
    Constructor for the SingleStructureRandomGenerator object.
    
    Throws:
    
    Exception
  - SingleStructureRandomGenerator
```
public SingleStructureRandomGenerator()
                               throws Exception
```
    Constructor for the SingleStructureRandomGenerator object.
    
    Throws:
    
    Exception
- Method Detail
  - setAtomContainer
```
public void setAtomContainer(IAtomContainer ac)
```
    Sets the AtomContainer attribute of the SingleStructureRandomGenerator object.
    
    Parameters:
    
    ac - The new AtomContainer value
  - generate
```
public IAtomContainer generate()
                        throws CDKException
```
    Generates a random structure based on the atoms in the given IAtomContainer.
    
    Throws:
    
    CDKException