public class ModelBuilder3D extends Object
ModelBuilder3D mb3d = ModelBuilder3D.getInstance(); IMolecule molecule = mb3d.generate3DCoordinates(molecule, false);
Standing problems:
Modifier and Type | Method and Description |
---|---|
IMolecule |
generate3DCoordinates(IMolecule molecule,
boolean clone)
Generate 3D coordinates with force field information.
|
String[] |
getFfTypes()
Gives a list of possible force field types.
|
static ModelBuilder3D |
getInstance() |
static ModelBuilder3D |
getInstance(TemplateHandler3D templateHandler,
String ffname) |
int |
getTemplateCount()
Returns the number of loaded templates.
|
public static ModelBuilder3D getInstance(TemplateHandler3D templateHandler, String ffname) throws CDKException
CDKException
public static ModelBuilder3D getInstance() throws CDKException
CDKException
public String[] getFfTypes()
public IMolecule generate3DCoordinates(IMolecule molecule, boolean clone) throws CDKException, NoSuchAtomTypeException, CloneNotSupportedException, IOException
public int getTemplateCount()