ambit2.groupcontribution.dataset

Class DataSet

java.lang.Object

ambit2.groupcontribution.dataset.DataSet

public class DataSet
extends Object

Field Summary

Fields

Modifier and Type	Field and Description
List<DataSetObject>	dataObjects
int	nErrors

Constructor Summary

Constructors

Constructor and Description
DataSet()
DataSet(File f)

Method Summary

Modifier and Type	Method and Description
static org.openscience.cdk.io.iterator.IIteratingChemObjectReader<org.openscience.cdk.interfaces.IAtomContainer>	getReader(InputStream in, String extension)
void	loadDataFromFile(File file)
static DataSet	makeDataSet(List<String> smilesList, List<Double> propertyValues, String propertyName)
static void	processMolecule(org.openscience.cdk.interfaces.IAtomContainer molecule)
String	reportErrorsAsString()

Methods inherited from class java.lang.Object

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

Field Detail

dataObjects

public List<DataSetObject> dataObjects

nErrors

public int nErrors

Constructor Detail

DataSet

public DataSet()

DataSet

public DataSet(File f)
        throws Exception

Throws:

Exception

Method Detail

loadDataFromFile

public void loadDataFromFile(File file)
                      throws Exception

Throws:

Exception

getReader

public static org.openscience.cdk.io.iterator.IIteratingChemObjectReader<org.openscience.cdk.interfaces.IAtomContainer> getReader(InputStream in,
                                                                                                                                  String extension)
                                                                                                                           throws org.openscience.cdk.exception.CDKException,
                                                                                                                                  AmbitIOException

Throws:

org.openscience.cdk.exception.CDKException

AmbitIOException

processMolecule

public static void processMolecule(org.openscience.cdk.interfaces.IAtomContainer molecule)
                            throws Exception

Throws:

Exception

makeDataSet

public static DataSet makeDataSet(List<String> smilesList,
                                  List<Double> propertyValues,
                                  String propertyName)
                           throws Exception

Throws:

Exception

reportErrorsAsString

public String reportErrorsAsString()