@TestClass(value="org.openscience.cdk.io.SDFWriterTest") public class SDFWriter extends DefaultChemObjectWriter
Name | Question | Default |
---|---|---|
ForceWriteAs2DCoordinates | Should coordinates always be written as 2D? | false |
WriteQueryFormatValencies | Should valencies be written in the MDL Query format? (deprecated) | false |
WriteAromaticBondTypes | Should aromatic bonds be written as bond type 4? | false |
writeProperties | Should molecular properties be written? | true |
Constructor and Description |
---|
SDFWriter() |
SDFWriter(OutputStream output)
Constructs a new MDLWriter that can write to a given
OutputStream . |
SDFWriter(OutputStream output,
Set<String> propertiesToWrite)
Constructs a new SdfWriter that can write to a given
OutputStream . |
SDFWriter(Set<String> propertiesToWrite)
Writes SD-File to a String including the given properties
|
SDFWriter(Writer out)
Constructs a new SDFWriter that writes to the given
Writer . |
SDFWriter(Writer out,
Set<String> propertiesToWrite)
Constructs a new SDFWriter that writes to the given
Writer . |
Modifier and Type | Method and Description |
---|---|
boolean |
accepts(Class<? extends IChemObject> classObject)
Returns whether the given
IChemObject can be read or written. |
void |
close()
Flushes the output and closes this object.
|
void |
customizeJob() |
IResourceFormat |
getFormat()
Returns the
IResourceFormat class for this IO class. |
void |
setWriter(OutputStream output)
Sets the OutputStream from which this ChemObjectWriter should write
the contents.
|
void |
setWriter(Writer out)
Sets the Writer from which this ChemObjectWriter should write
the contents.
|
void |
write(IChemObject object)
Writes a IChemObject to the MDL SD file formated output.
|
addChemObjectIOListener, addSetting, addSettings, fireIOSettingQuestion, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
addChemObjectIOListener, addSetting, addSettings, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
public SDFWriter(Writer out)
Writer
.out
- The Writer
to write topublic SDFWriter(OutputStream output)
OutputStream
.output
- The OutputStream
to write topublic SDFWriter()
public SDFWriter(Writer out, Set<String> propertiesToWrite)
Writer
.out
- The Writer
to write topublic SDFWriter(OutputStream output, Set<String> propertiesToWrite)
OutputStream
.output
- The OutputStream
to write to@TestMethod(value="testGetFormat") public IResourceFormat getFormat()
IChemObjectIO
IResourceFormat
class for this IO class.public void setWriter(Writer out) throws CDKException
IChemObjectWriter
CDKException
public void setWriter(OutputStream output) throws CDKException
IChemObjectWriter
CDKException
@TestMethod(value="testClose") public void close() throws IOException
IOException
@TestMethod(value="testAccepts") public boolean accepts(Class<? extends IChemObject> classObject)
IChemObjectIO
IChemObject
can be read or written.classObject
- IChemObject
of which is tested if it can be handled.IChemObject
can be handled.public void write(IChemObject object) throws CDKException
IChemFile
, IAtomContainerSet
and IAtomContainerSet
.object
- an acceptable IChemObject
CDKException
- is thrown if the output
does not support the data in the objectaccepts(Class)
public void customizeJob()
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