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.
  • Field Details

    • retStatus

      private INCHI_RET retStatus
      Return status from conversion.
    • message

      private String message
      Error/warning messages generated.
    • log

      private String log
      Log generated.
    • warningFlags

      private long[][] warningFlags

      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

  • Constructor Details

    • JniInchiOutputStructure

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

      public JniInchiOutputStructure(INCHI_RET value)
  • Method Details

    • 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)