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:
main
Belongs to CDK module:
structgen
Created on:
2001-09-04
  • Constructor Details

    • PartialFilledStructureMerger

      public PartialFilledStructureMerger()
      Constructor for the PartialFilledStructureMerger object.
  • Method Details

    • 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.