Package net.sf.jniinchi
Class JniInchiOutputStructure
java.lang.Object
net.sf.jniinchi.JniInchiStructure
net.sf.jniinchi.JniInchiOutputStructure
Encapsulates output from InChI to structure conversion.
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Field Summary
Fields -
Constructor Summary
ConstructorsConstructorDescriptionJniInchiOutputStructure
(int ret, String message, String log, long w00, long w01, long w10, long w11) JniInchiOutputStructure
(INCHI_RET value) -
Method Summary
Modifier and TypeMethodDescriptiongetLog()
Gets generated log.Gets generated (error/warning) messages.Gets return status from InChI process.long[][]
Returns warning flags, see INCHIDIFF in inchicmp.h.protected void
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, getAtomIndex, getBond, getNumAtoms, getNumBonds, getNumStereo0D, getStereo0D, getStereo0DIndex, setStructure
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Field Details
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retStatus
Return status from conversion. -
message
Error/warning messages generated. -
log
Log generated. -
warningFlags
private long[][] warningFlagsWarning 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
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Constructor Details
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JniInchiOutputStructure
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JniInchiOutputStructure
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Method Details
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getReturnStatus
Gets return status from InChI process. OKAY and WARNING indicate InChI has been generated, in all other cases InChI generation has failed. -
getMessage
Gets generated (error/warning) messages. -
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
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setMessage
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setRetStatus
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setWarningFlags
protected void setWarningFlags(long[][] warningFlags) -
setWarningFlags
protected void setWarningFlags(long f00, long f01, long f10, long f11)
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