Package | Description |
---|---|
ambit2.descriptors | |
ambit2.smarts.query |
Ambit implementation of SMARTS parser
|
Modifier and Type | Method and Description |
---|---|
boolean |
PKANode.find(org.openscience.cdk.interfaces.IAtomContainer ac) |
void |
FunctionalGroup.setQuery(ISmartsPattern<org.openscience.cdk.interfaces.IAtomContainer> query) |
protected PKANode |
PKASmartsDescriptor.traverse(org.openscience.cdk.interfaces.IAtomContainer ac,
PKANode node,
ArrayList<String> trace) |
Modifier and Type | Method and Description |
---|---|
static ISmartsPattern |
SmartsPatternFactory.createSmartsPattern(SmartsPatternFactory.SmartsParser parser,
String smarts,
boolean negate) |
ISmartsPattern |
ISmartsPatternFactory.createSmartsPattern(String smarts,
boolean negate) |
ISmartsPattern |
SmartsPatternFactory.createSmartsPattern(String smarts,
boolean negate) |
org.openscience.cdk.interfaces.IAtomContainer |
FastSmartsMatcher.getMatchingStructure(org.openscience.cdk.interfaces.IAtomContainer mol) |
org.openscience.cdk.interfaces.IAtomContainer |
ISmartsPattern.getMatchingStructure(org.openscience.cdk.interfaces.IAtomContainer mol) |
org.openscience.cdk.interfaces.IAtomContainer |
SmartsPatternAmbit.getMatchingStructure(org.openscience.cdk.interfaces.IAtomContainer mol) |
org.openscience.cdk.interfaces.IAtomContainer |
SmartsPatternCDK.getMatchingStructure(org.openscience.cdk.interfaces.IAtomContainer mol) |
List |
AbstractSmartsPattern.getUniqueMatchingAtoms() |
List |
ISmartsPattern.getUniqueMatchingAtoms()
Just for backward compatibility
|
List<List<Integer>> |
SmartsPatternCDK.getUniqueMatchingAtoms()
For backward compatibility
|
List<List<Integer>> |
SmartsPatternCDK.getUniqueMatchingAtoms(org.openscience.cdk.interfaces.IAtomContainer mol) |
int |
FastSmartsMatcher.hasSMARTSPattern(org.openscience.cdk.interfaces.IAtomContainer mol) |
int |
SmartsPatternAmbit.hasSMARTSPattern(org.openscience.cdk.interfaces.IAtomContainer mol) |
int |
SmartsPatternCDK.hasSMARTSPattern(org.openscience.cdk.interfaces.IAtomContainer mol) |
int |
ISmartsPattern.hasSMARTSPattern(T object) |
int |
AbstractSmartsPattern.match(org.openscience.cdk.interfaces.IAtomContainer mol) |
int |
ISmartsPattern.match(org.openscience.cdk.interfaces.IAtomContainer mol) |
void |
AbstractSmartsPattern.setSmarts(String smarts) |
void |
FastSmartsMatcher.setSmarts(String smarts) |
void |
ISmartsPattern.setSmarts(String smarts) |
void |
SmartsPatternAmbit.setSmarts(String smarts) |
void |
SmartsPatternCDK.setSmarts(String smarts) |
Constructor and Description |
---|
FastSmartsMatcher(String smarts,
boolean negate) |
SmartsPatternAmbit() |
SmartsPatternAmbit(org.openscience.cdk.interfaces.IChemObjectBuilder builder) |
SmartsPatternAmbit(String smarts) |
SmartsPatternAmbit(String smarts,
boolean negate,
org.openscience.cdk.interfaces.IChemObjectBuilder builder) |
SmartsPatternAmbit(String smarts,
org.openscience.cdk.interfaces.IChemObjectBuilder builder) |
SmartsPatternCDK(String smarts) |
SmartsPatternCDK(String smarts,
boolean negate) |
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