RandomGenerator (cdk 2.9 API)

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

```
public class RandomGenerator
extends Object
```
RandomGenerator is a generator of constitutional isomers. It needs to be provided with a starting constitution and it makes random moves in constitutional space from there. This generator was first suggested by J.-L. Faulon [Faulon, J. L.. Journal of Chemical Information and Computer Sciences. 1996. 36].
Unlike the VicinitySampler, this methods does not sample the full Faulon vicinity.

See Also:

VicinitySampler

Source code:
main

Belongs to CDK module:
structgen

Keywords:

structure generator

Constructor Summary

Constructors
Constructor Description

RandomGenerator(IAtomContainer molecule)
Constructs a RandomGenerator with a given starting structure.

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`void`	`acceptStructure()`	Tell the RandomGenerator to accept the last structure that had been proposed.
`IAtomContainer`	`getMolecule()`	Returns the molecule which reflects the current state of this stochastic structure generator.
`void`	`mutate(IAtomContainer ac)`	Randomly chooses four atoms and alters the bonding pattern between them according to rules described in "Faulon, JCICS 1996, 36, 731".
`IAtomContainer`	`proposeStructure()`	Proposes a structure which can be accepted or rejected by an external entity.
`void`	`setMolecule(IAtomContainer molecule)`	Assigns a starting structure to this generator.

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

- Constructor Detail
  - RandomGenerator
```
public RandomGenerator(IAtomContainer molecule)
```
    Constructs a RandomGenerator with a given starting structure.
    
    Parameters:
    
    molecule - The starting structure
- Method Detail
  - proposeStructure
```
public IAtomContainer proposeStructure()
```
    Proposes a structure which can be accepted or rejected by an external entity. If rejected, the structure is not used as a starting point for the next random move in structure space.
    
    Returns:
    
    A proposed molecule
  - acceptStructure
```
public void acceptStructure()
```
    Tell the RandomGenerator to accept the last structure that had been proposed.
  - mutate
```
public void mutate(IAtomContainer ac)
```
    Randomly chooses four atoms and alters the bonding pattern between them according to rules described in "Faulon, JCICS 1996, 36, 731".
  - setMolecule
```
public void setMolecule(IAtomContainer molecule)
```
    Assigns a starting structure to this generator.
    
    Parameters:
    
    molecule - a starting structure for this generator
  - getMolecule
```
public IAtomContainer getMolecule()
```
    Returns the molecule which reflects the current state of this stochastic structure generator.
    
    Returns:
    
    The molecule