net.sf.jniinchi
Class JniInchiOutputStructure

java.lang.Object
  net.sf.jniinchi.JniInchiStructure
      net.sf.jniinchi.JniInchiOutputStructure

public class JniInchiOutputStructure
extends JniInchiStructure

Encapsulates output from InChI to structure conversion.

Author:

Sam Adams

Constructor Summary

JniInchiOutputStructure(INCHI_RET value)

JniInchiOutputStructure(int ret, String message, String log, long w00, long w01, long w10, long w11)

Method Summary

String	getLog() Gets generated log.
String	getMessage() Gets generated (error/warning) messages.
INCHI_RET	getReturnStatus() Gets return status from InChI process.
long[][]	getWarningFlags() Returns warning flags, see INCHIDIFF in inchicmp.h.
protected void	setLog(String log)
protected void	setMessage(String message)
protected void	setRetStatus(INCHI_RET retStatus)
protected void	setWarningFlags(long[][] warningFlags)
protected void	setWarningFlags(long f00, long f01, long f10, long f11)

Methods inherited from class net.sf.jniinchi.JniInchiStructure

addAtom, addAtoms, addBond, addBonds, addStereo0D, getAtom, getBond, getNumAtoms, getNumBonds, getNumStereo0D, getStereo0D, setStructure

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

JniInchiOutputStructure

public JniInchiOutputStructure(int ret,
                               String message,
                               String log,
                               long w00,
                               long w01,
                               long w10,
                               long w11)

JniInchiOutputStructure

public JniInchiOutputStructure(INCHI_RET value)

Method Detail

getReturnStatus

public INCHI_RET getReturnStatus()

Gets return status from InChI process. OKAY and WARNING indicate InChI has been generated, in all other cases InChI generation has failed.

getMessage

public String getMessage()

Gets generated (error/warning) messages.

getLog

public String getLog()

Gets generated log.

getWarningFlags

public long[][] getWarningFlags()

Returns warning flags, see INCHIDIFF in inchicmp.h.

[x][y]:
x=0 => Reconnected if present in InChI otherwise Disconnected/Normal
x=1 => Disconnected layer if Reconnected layer is present
y=1 => Main layer or Mobile-H
y=0 => Fixed-H layer

setLog

protected void setLog(String log)

setMessage

protected void setMessage(String message)

setRetStatus

protected void setRetStatus(INCHI_RET retStatus)

setWarningFlags

protected void setWarningFlags(long[][] warningFlags)

setWarningFlags

protected void setWarningFlags(long f00,
                               long f01,
                               long f10,
                               long f11)