public class SMILESWriter extends DefaultChemObjectWriter
Name | Question | Default |
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UseAromaticity | Should aromaticity information be stored in the SMILES? | false |
Constructor and Description |
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SMILESWriter() |
SMILESWriter(FileOutputStream out)
Constructs a new SMILESWriter that can write an list of SMILES to a given OutputStream
|
SMILESWriter(OutputStream output) |
SMILESWriter(Writer out)
Constructs a new SMILESWriter that can write a list of SMILES to a Writer
|
Modifier and Type | Method and Description |
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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 the content from object to output.
|
void |
writeAtomContainer(IAtomContainer molecule)
Writes the content from molecule to output.
|
void |
writeAtomContainerSet(IAtomContainerSet som)
Writes a list of molecules to an OutputStream.
|
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 SMILESWriter(Writer out)
out
- The Writer to write topublic SMILESWriter(OutputStream output)
public SMILESWriter()
public SMILESWriter(FileOutputStream out)
out
- The OutputStream to write topublic 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
public void close() throws IOException
IOException
- when the wrapper IO class cannot be closed.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
object
- IChemObject of which the data is given as output.CDKException
- is thrown if the output
does not support the data in the objectpublic void writeAtomContainerSet(IAtomContainerSet som)
som
- MoleculeSet that is written to an OutputStreampublic void writeAtomContainer(IAtomContainer molecule)
molecule
- Molecule of which the data is given as output.public void customizeJob()
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