org.openscience.cdk.structgen.stochastic

Class PartialFilledStructureMerger

java.lang.Object

org.openscience.cdk.structgen.stochastic.PartialFilledStructureMerger

public class PartialFilledStructureMerger
extends Object

Randomly generates a single, connected, correctly bonded structure from a number of fragments.

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.

Author:

steinbeck

Source code:

master

Belongs to CDK module:

structgen

Created on:

2001-09-04

Constructor Summary

Constructors

Constructor and Description
PartialFilledStructureMerger() Constructor for the PartialFilledStructureMerger object.

Method Summary

Methods

Modifier and Type	Method and Description
IAtomContainer	generate(IAtomContainerSet atomContainers) Randomly generates a single, connected, correctly bonded structure from a number of fragments.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

PartialFilledStructureMerger

public PartialFilledStructureMerger()

Constructor for the PartialFilledStructureMerger object.

Method Detail

generate

public IAtomContainer generate(IAtomContainerSet atomContainers)
                        throws CDKException

Randomly generates a single, connected, correctly bonded structure from a number of fragments. IMPORTANT: The AtomContainers in the set must be connected. If an AtomContainer is disconnected, no valid result will be formed

Parameters:

atomContainers - The fragments to generate for.

Returns:

The newly formed structure.

Throws:

CDKException - No valid result could be formed.