| Package | Description |
|---|---|
| ambit2.groupcontribution.correctionfactors | |
| ambit2.reactions | |
| ambit2.smarts |
SMARTS parser |
| ambit2.smarts.groups | |
| ambit2.smarts.processors |
| Constructor and Description |
|---|
SmartsCorrectionFactor(String smarts,
SmartsParser parser,
IsomorphismTester isoTester,
SmartsConst.SSM_MODE flagSSMode,
IValueTransformation transformation) |
| Modifier and Type | Method and Description |
|---|---|
List<List<org.openscience.cdk.interfaces.IAtom>> |
GenericReaction.findReactionInstances(org.openscience.cdk.interfaces.IAtomContainer target,
SMIRKSManager smrkMan,
SmartsConst.SSM_MODE SSMode) |
| Modifier and Type | Field and Description |
|---|---|
protected SmartsConst.SSM_MODE |
SMIRKSManager.FlagSSMode |
| Modifier and Type | Method and Description |
|---|---|
SmartsConst.SSM_MODE |
SMIRKSManager.getFlagSSMode() |
static SmartsConst.SSM_MODE |
SmartsConst.SSM_MODE.valueOf(String name)
Returns the enum constant of this type with the specified name.
|
static SmartsConst.SSM_MODE[] |
SmartsConst.SSM_MODE.values()
Returns an array containing the constants of this enum type, in
the order they are declared.
|
| Modifier and Type | Method and Description |
|---|---|
org.openscience.cdk.interfaces.IAtomContainerSet |
SMIRKSManager.applyTransformationWithSingleCopyForEachPos(org.openscience.cdk.interfaces.IAtomContainer target,
IAcceptable selection,
SMIRKSReaction reaction,
SmartsConst.SSM_MODE SSMode) |
List<List<org.openscience.cdk.interfaces.IAtom>> |
SmartsManager.getMappingsForGroup(org.openscience.cdk.interfaces.IAtomContainer target,
org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer groupQuery,
SmartsConst.SSM_MODE FlagSSMode) |
void |
SmartsManager.markAtomGroups(org.openscience.cdk.interfaces.IAtomContainer target,
List<org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer> groupQueries,
SmartsConst.SSM_MODE FlagSSMode) |
void |
SMIRKSManager.setFlagSSMode(SmartsConst.SSM_MODE flagSSMode) |
void |
SMIRKSManager.setSSMode(SmartsConst.SSM_MODE mode) |
| Modifier and Type | Method and Description |
|---|---|
SmartsConst.SSM_MODE |
GroupMatch.getFlagSSMode() |
| Modifier and Type | Method and Description |
|---|---|
void |
GroupMatch.setFlagSSMode(SmartsConst.SSM_MODE flagSSMode) |
| Modifier and Type | Field and Description |
|---|---|
protected SmartsConst.SSM_MODE |
SMIRKSTransformation.mode |
| Modifier and Type | Method and Description |
|---|---|
SmartsConst.SSM_MODE |
SMIRKSTransformation.getMode() |
| Modifier and Type | Method and Description |
|---|---|
void |
SMIRKSTransformation.setMode(SmartsConst.SSM_MODE mode) |
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