Class ModelBuilder3D

java.lang.Object
org.openscience.cdk.modeling.builder3d.ModelBuilder3D

public class ModelBuilder3D extends Object
The main class to generate the 3D coordinates of a molecule ModelBuilder3D. Its use looks like:
  ModelBuilder3D mb3d = ModelBuilder3D.getInstance();
  IAtomContainer molecule = mb3d.generate3DCoordinates(molecule, false);
  

Standing problems:

  • condensed ring systems which are unknown for the template class
  • vdWaals clashes
  • stereochemistry
  • chains running through ring systems
Author:
cho, steinbeck
Source code:
main
Belongs to CDK module:
builder3d
Keywords:
3D coordinates, coordinate generation, 3D
Created on:
2004-09-07