Package org.openscience.cdk.io
Class RGroupQueryWriter
java.lang.Object
org.openscience.cdk.io.ChemObjectIO
org.openscience.cdk.io.DefaultChemObjectWriter
org.openscience.cdk.io.RGroupQueryWriter
- All Implemented Interfaces:
Closeable
,AutoCloseable
,IChemObjectIO
,IChemObjectWriter
A writer for Symyx' Rgroup files (RGFiles).
An RGfile describes a single molecular query with Rgroups. Each RGfile is a combination of Ctabs defining the root molecule and each member of each Rgroup in the query.
This class relies on the
An RGfile describes a single molecular query with Rgroups. Each RGfile is a combination of Ctabs defining the root molecule and each member of each Rgroup in the query.
This class relies on the
MDLV2000Writer
to
create CTAB data blocks.- Author:
- Mark Rijnbeek
- Source code:
- main
- Belongs to CDK module:
- io
- Keywords:
- Rgroup, R group, R-group
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Constructor Summary
ConstructorsConstructorDescriptionZero argument constructor.RGroupQueryWriter
(Writer out) Constructs a new writer that can write anIRGroupQuery
to the Symx RGFile format. -
Method Summary
Modifier and TypeMethodDescriptionboolean
accepts
(Class<? extends IChemObject> classObject) Returns true for accepted input types.void
close()
Flushes the output and closes this object.Returns output format.void
setWriter
(OutputStream output) Sets the writer to given output stream.void
Sets the writer.void
write
(IChemObject object) The actual writing of the output.Methods inherited from class org.openscience.cdk.io.ChemObjectIO
addChemObjectIOListener, addSetting, addSettings, fireIOSettingQuestion, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
Methods inherited from interface org.openscience.cdk.io.IChemObjectIO
addChemObjectIOListener, addSetting, addSettings, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
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Constructor Details
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RGroupQueryWriter
Constructs a new writer that can write anIRGroupQuery
to the Symx RGFile format.- Parameters:
out
- The Writer to write to
-
RGroupQueryWriter
public RGroupQueryWriter()Zero argument constructor.
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Method Details
-
accepts
Returns true for accepted input types.- Parameters:
classObject
-IChemObject
of which is tested if it can be handled.- Returns:
- true, if the
IChemObject
can be handled.
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close
Flushes the output and closes this object.- Throws:
IOException
- when the wrapper IO class cannot be closed.
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getFormat
Returns output format. -
setWriter
Sets the writer to given output stream.- Throws:
CDKException
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setWriter
Sets the writer.- Throws:
CDKException
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write
The actual writing of the output.- Parameters:
object
- the object of which the content is outputted- Throws:
CDKException
- could not write RGroup query
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