public class MDLV2000RXNWriter
extends org.openscience.cdk.io.DefaultChemObjectWriter
MDLRXNWriter writer = new MDLRXNWriter(new FileWriter(new File("output.mol"))); writer.write((AtomContainer)molecule); writer.close();See {
Modifier and Type | Field and Description |
---|---|
java.util.Map |
rdFields |
Constructor and Description |
---|
MDLV2000RXNWriter() |
MDLV2000RXNWriter(java.io.OutputStream output)
Constructs a new MDLWriter that can write an array of Molecules to a
given OutputStream.
|
MDLV2000RXNWriter(java.io.Writer out)
Constructs a new MDLWriter that can write an array of Molecules to a
Writer.
|
Modifier and Type | Method and Description |
---|---|
boolean |
accepts(java.lang.Class classObject) |
void |
close()
Flushes the output and closes this object.
|
org.openscience.cdk.io.formats.IResourceFormat |
getFormat() |
void |
setRdFields(java.util.Map map)
Here you can set a map which will be used to build rd fields in the file.
|
void |
setWriter(java.io.OutputStream output) |
void |
setWriter(java.io.Writer out) |
void |
write(org.openscience.cdk.interfaces.IChemObject object)
Writes a IChemObject to the MDL RXN file formated output.
|
addChemObjectIOListener, addSetting, addSettings, fireIOSettingQuestion, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
public MDLV2000RXNWriter(java.io.Writer out)
out
- The Writer to write topublic MDLV2000RXNWriter(java.io.OutputStream output)
output
- The OutputStream to write topublic MDLV2000RXNWriter()
public org.openscience.cdk.io.formats.IResourceFormat getFormat()
public void setWriter(java.io.Writer out) throws org.openscience.cdk.exception.CDKException
out
- org.openscience.cdk.exception.CDKException
public void setWriter(java.io.OutputStream output) throws org.openscience.cdk.exception.CDKException
output
- org.openscience.cdk.exception.CDKException
public void setRdFields(java.util.Map map)
map
- The map to be used, map of String-String pairspublic void close() throws java.io.IOException
java.io.IOException
public boolean accepts(java.lang.Class classObject)
classObject
- public void write(org.openscience.cdk.interfaces.IChemObject object) throws org.openscience.cdk.exception.CDKException
object
- class must be of type AtomContainer or MoleculeSet.org.openscience.cdk.exception.CDKException
ChemFile