ambit2.reactions.retrosynth

Class StartingMaterialsDataBase

java.lang.Object

ambit2.reactions.retrosynth.StartingMaterialsDataBase

public class StartingMaterialsDataBase
extends Object

Nested Class Summary

Nested Classes

Modifier and Type	Class and Description
static class	StartingMaterialsDataBase.AccessType
static class	StartingMaterialsDataBase.StartMaterialData
static class	StartingMaterialsDataBase.StartMaterialStandartization

Constructor Summary

Constructors

Constructor and Description
StartingMaterialsDataBase()
StartingMaterialsDataBase(File file)
StartingMaterialsDataBase(File file, int numMaterials)
StartingMaterialsDataBase(String[] smiles)

Method Summary

Modifier and Type	Method and Description
static void	createStartingMaterialsFile(File sourceFile, File outputFile, Map<String,Integer> columnIndices, StartingMaterialsDataBase.StartMaterialStandartization standartization)
static List<net.sf.jniinchi.INCHI_OPTION>	getBacisInchiOptions()
Map<String,StartingMaterialsDataBase.StartMaterialData>	getMaterials()
boolean	isStartingMaterial(org.openscience.cdk.interfaces.IAtomContainer str)
boolean	isStartingMaterial(String inchiKey)
void	setMaterials(Map<String,StartingMaterialsDataBase.StartMaterialData> materials)

Methods inherited from class java.lang.Object

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

Constructor Detail

StartingMaterialsDataBase

public StartingMaterialsDataBase()

StartingMaterialsDataBase

public StartingMaterialsDataBase(String[] smiles)
                          throws Exception

Throws:

Exception

StartingMaterialsDataBase

public StartingMaterialsDataBase(File file)

StartingMaterialsDataBase

public StartingMaterialsDataBase(File file,
                                 int numMaterials)

Method Detail

getMaterials

public Map<String,StartingMaterialsDataBase.StartMaterialData> getMaterials()

setMaterials

public void setMaterials(Map<String,StartingMaterialsDataBase.StartMaterialData> materials)

isStartingMaterial

public boolean isStartingMaterial(String inchiKey)

isStartingMaterial

public boolean isStartingMaterial(org.openscience.cdk.interfaces.IAtomContainer str)

getBacisInchiOptions

public static List<net.sf.jniinchi.INCHI_OPTION> getBacisInchiOptions()

createStartingMaterialsFile

public static void createStartingMaterialsFile(File sourceFile,
                                               File outputFile,
                                               Map<String,Integer> columnIndices,
                                               StartingMaterialsDataBase.StartMaterialStandartization standartization)
                                        throws Exception

Throws:

Exception