Package | Description |
---|---|
ambit2.groupcontribution | |
ambit2.groupcontribution.correctionfactors | |
ambit2.groupcontribution.io | |
ambit2.reactions.fragmentation | |
ambit2.reactions.rules.conditions | |
ambit2.smarts |
SMARTS parser |
ambit2.smarts.groups | |
ambit2.smarts.processors | |
ambit2.smarts.query |
Ambit implementation of SMARTS parser
|
ambit2.tautomers.rules |
Constructor and Description |
---|
GCMParser(SmartsParser parser,
IsomorphismTester isoTester) |
Constructor and Description |
---|
AtomPairCorrectionFactor(String smarts1,
String smarts2,
int distance,
SmartsParser parser,
IsomorphismTester isoTester) |
AtomPairCorrectionFactor(String smarts1,
String smarts2,
int distance,
SmartsParser parser,
IsomorphismTester isoTester,
IValueTransformation transformation) |
AtomPairCorrectionFactor(String smarts1,
String smarts2,
SmartsParser parser,
IsomorphismTester isoTester) |
SmartsCorrectionFactor(String smarts,
SmartsParser parser,
IsomorphismTester isoTester) |
SmartsCorrectionFactor(String smarts,
SmartsParser parser,
IsomorphismTester isoTester,
IValueTransformation transformation) |
SmartsCorrectionFactor(String smarts,
SmartsParser parser,
IsomorphismTester isoTester,
SmartsConst.SSM_MODE flagSSMode,
IValueTransformation transformation) |
Constructor and Description |
---|
GCM2Json(IsomorphismTester isoTester,
SmartsParser parser) |
Modifier and Type | Field and Description |
---|---|
IsomorphismTester |
FragmentationRule.isoTester |
Constructor and Description |
---|
FragmentationRule(String smarts,
org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer query,
IsomorphismTester isoTester) |
Constructor and Description |
---|
ReactionGroupCondition(ReactionGroupCondition.RGConditionType conditionType,
String smarts,
SmartsParser parser,
IsomorphismTester isoTester) |
Modifier and Type | Field and Description |
---|---|
protected IsomorphismTester |
SMIRKSManager.isoTester |
Modifier and Type | Method and Description |
---|---|
IsomorphismTester |
SMIRKSManager.getIsomorphismTester() |
Modifier and Type | Method and Description |
---|---|
IsomorphismTester |
GroupMatch.getIsoTester() |
Constructor and Description |
---|
GroupMatch(String smarts,
SmartsParser parser,
IsomorphismTester isoTester) |
Modifier and Type | Field and Description |
---|---|
protected IsomorphismTester |
StructureKeysBitSetGenerator.isoTester |
Modifier and Type | Field and Description |
---|---|
protected IsomorphismTester |
FastSmartsMatcher.isoTester |
Modifier and Type | Method and Description |
---|---|
boolean |
AtomCondition.checkConditionForAtom(org.openscience.cdk.interfaces.IAtomContainer mol,
int targetAtNum,
IsomorphismTester isoTester) |
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