public class OpsinResult
extends java.lang.Object
Modifier and Type | Class and Description |
---|---|
static class |
OpsinResult.OPSIN_RESULT_STATUS
Whether parsing the chemical name was successful, encountered problems or was unsuccessful.
If the result is not OpsinResult.OPSIN_RESULT_STATUS.FAILURE then a structure has been generated |
Modifier and Type | Method and Description |
---|---|
java.lang.String |
getChemicalName()
Returns the chemical name that this OpsinResult was generated from
|
java.lang.String |
getCml()
Generates the CML corresponding to the molecule described by the name
If name generation failed i.e.
|
java.lang.String |
getExtendedSmiles()
Experimental function that generates the extended SMILES corresponding to the molecule described by the name
If name generation failed i.e.
|
java.lang.String |
getMessage()
Returns a message explaining why generation of a molecule from the name failed
This string will be blank when no problems were encountered
|
java.lang.String |
getPrettyPrintedCml()
Generates the CML corresponding to the molecule described by the name
If name generation failed i.e.
|
java.lang.String |
getSmiles()
Generates the SMILES corresponding to the molecule described by the name
If name generation failed i.e.
|
OpsinResult.OPSIN_RESULT_STATUS |
getStatus()
Returns an enum with values SUCCESS, WARNING and FAILURE
Currently warning is never used
|
java.util.List<OpsinWarning> |
getWarnings()
A list of warnings encountered when the result was
OpsinResult.OPSIN_RESULT_STATUS.WARNING This list of warnings is immutable |
boolean |
nameAppearsToBeAmbiguous()
Convenience method to check if one of the associated OPSIN warnings was
OpsinWarning.OpsinWarningType.APPEARS_AMBIGUOUS |
boolean |
stereochemistryIgnored()
Convenience method to check if one of the associated OPSIN warnings was
OpsinWarning.OpsinWarningType.STEREOCHEMISTRY_IGNORED |
public OpsinResult.OPSIN_RESULT_STATUS getStatus()
OpsinResult.OPSIN_RESULT_STATUS
statuspublic java.lang.String getMessage()
public java.lang.String getChemicalName()
public java.lang.String getCml()
public java.lang.String getPrettyPrintedCml()
public java.lang.String getSmiles()
public java.lang.String getExtendedSmiles()
getSmiles()
public java.util.List<OpsinWarning> getWarnings()
OpsinResult.OPSIN_RESULT_STATUS.WARNING
OpsinWarning
public boolean nameAppearsToBeAmbiguous()
OpsinWarning.OpsinWarningType.APPEARS_AMBIGUOUS
public boolean stereochemistryIgnored()
OpsinWarning.OpsinWarningType.STEREOCHEMISTRY_IGNORED