Package org.openscience.cdk.io
Class Mol2Writer
- java.lang.Object
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- org.openscience.cdk.io.ChemObjectIO
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- org.openscience.cdk.io.DefaultChemObjectWriter
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- org.openscience.cdk.io.Mol2Writer
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- All Implemented Interfaces:
Closeable
,AutoCloseable
,IChemObjectIO
,IChemObjectWriter
public class Mol2Writer extends DefaultChemObjectWriter
An output Writer that writes molecular data into the Tripos Mol2 format. Writes the atoms and the bonds only at this moment.- Author:
- Egon Willighagen
- Source code:
- main
- Belongs to CDK module:
- io
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Constructor Summary
Constructors Constructor Description Mol2Writer()
Mol2Writer(OutputStream output)
Mol2Writer(Writer out)
Constructs a new Mol2 writer.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description boolean
accepts(Class<? extends IChemObject> classObject)
Returns whether the givenIChemObject
can be read or written.void
close()
Flushes the output and closes this object.IResourceFormat
getFormat()
Returns theIResourceFormat
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 of "object" to output.void
writeMolecule(IAtomContainer mol)
Writes a single frame in XYZ format to the Writer.-
Methods inherited from class org.openscience.cdk.io.ChemObjectIO
addChemObjectIOListener, addSetting, addSettings, fireIOSettingQuestion, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
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Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
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Methods inherited from interface org.openscience.cdk.io.IChemObjectIO
addChemObjectIOListener, addSetting, addSettings, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
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Constructor Detail
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Mol2Writer
public Mol2Writer()
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Mol2Writer
public Mol2Writer(Writer out)
Constructs a new Mol2 writer.- Parameters:
out
- the stream to write the Mol2 file to.
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Mol2Writer
public Mol2Writer(OutputStream output)
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Method Detail
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getFormat
public IResourceFormat getFormat()
Description copied from interface:IChemObjectIO
Returns theIResourceFormat
class for this IO class.
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setWriter
public void setWriter(Writer out) throws CDKException
Description copied from interface:IChemObjectWriter
Sets the Writer from which this ChemObjectWriter should write the contents.- Throws:
CDKException
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setWriter
public void setWriter(OutputStream output) throws CDKException
Description copied from interface:IChemObjectWriter
Sets the OutputStream from which this ChemObjectWriter should write the contents.- Throws:
CDKException
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close
public void close() throws IOException
Flushes the output and closes this object.- Throws:
IOException
- when the wrapper IO class cannot be closed.
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accepts
public boolean accepts(Class<? extends IChemObject> classObject)
Description copied from interface:IChemObjectIO
Returns whether the givenIChemObject
can be read or written.- Parameters:
classObject
-IChemObject
of which is tested if it can be handled.- Returns:
- true, if the
IChemObject
can be handled.
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write
public void write(IChemObject object) throws CDKException
Description copied from interface:IChemObjectWriter
Writes the content of "object" to output.- Parameters:
object
- the object of which the content is outputted- Throws:
CDKException
- is thrown if the output does not support the data in the object
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writeMolecule
public void writeMolecule(IAtomContainer mol) throws IOException
Writes a single frame in XYZ format to the Writer.- Parameters:
mol
- the Molecule to write- Throws:
IOException
- if there is an error during writing
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