StructGenAtomTypeGuesser (cdk 2.9 API)

java.lang.Object
- org.openscience.cdk.atomtype.StructGenAtomTypeGuesser

All Implemented Interfaces:

IAtomTypeGuesser
```
public class StructGenAtomTypeGuesser
extends Object
implements IAtomTypeGuesser
```
AtomTypeMatcher that finds an AtomType by matching the Atom's element symbol. This atom type matcher takes into account formal charge and number of implicit hydrogens, and requires bond orders to be given.
This class uses the cdk/config/data/structgen_atomtypes.xml list. If there is not an atom type defined for the tested atom, then null is returned.

Author:

egonw

Source code:
main

Belongs to CDK module:
structgen

Created on:

2006-09-22

Constructor Summary

Constructors
Constructor Description

StructGenAtomTypeGuesser()
Constructor for the StructGenMatcher object.

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`List<IAtomType>`	`possibleAtomTypes(IAtomContainer atomContainer, IAtom atom)`	Finds the AtomType matching the Atom's element symbol, formal charge and hybridization state.

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

- Constructor Detail
  - StructGenAtomTypeGuesser
```
public StructGenAtomTypeGuesser()
```
    Constructor for the StructGenMatcher object.
- Method Detail
  - possibleAtomTypes
```
public List<IAtomType> possibleAtomTypes(IAtomContainer atomContainer,
                                         IAtom atom)
                                  throws CDKException
```
    Finds the AtomType matching the Atom's element symbol, formal charge and hybridization state.
    
    Specified by:
    
    possibleAtomTypes in interface IAtomTypeGuesser
    
    Parameters:
    
    atomContainer - AtomContainer
    
    atom - the target atom
    
    Returns:
    
    the matching AtomType
    
    Throws:
    
    CDKException - Exception thrown if something goes wrong