Modifier and Type | Method and Description |
---|---|
IPatternFingerprinter |
ReactionInfoCollector.getCfFp() |
IPatternFingerprinter |
ReactionInfoCollector.getOcFp() |
IPatternFingerprinter |
ReactionInfoCollector.getStFp() |
Modifier and Type | Method and Description |
---|---|
void |
ReactionInfoCollector.setBondChangeFingerprints(IPatternFingerprinter cfFp,
IPatternFingerprinter ocFp,
IPatternFingerprinter stFP) |
Modifier and Type | Class and Description |
---|---|
class |
PatternFingerprinter |
Modifier and Type | Method and Description |
---|---|
IPatternFingerprinter |
PatternFingerprinter.clone() |
IPatternFingerprinter |
ReactionFingerprinter.getReactionStruturalFingerprint() |
static IPatternFingerprinter |
PatternFingerprinter.makePatternFingerprint(java.util.Collection<java.lang.String> keyCollection,
java.util.Collection<java.lang.Double> valueCollection) |
static IPatternFingerprinter |
PatternFingerprinter.makePatternFingerprint(java.util.Map<java.lang.String,java.lang.Double> map) |
Modifier and Type | Method and Description |
---|---|
void |
PatternFingerprinter.add(IPatternFingerprinter fngp) |
int |
PatternFingerprinter.compare(IPatternFingerprinter o1,
IPatternFingerprinter o2)
Returns 0 if two fingerprints are equal and if they share same labels it
returns difference in their weight
|
int |
PatternFingerprinter.compareTo(IPatternFingerprinter t)
Returns 0 if two fingerprints are equal and if they share same labels it
returns difference in their weight
|
Modifier and Type | Method and Description |
---|---|
IPatternFingerprinter |
IPatternFingerprinter.clone() |
Modifier and Type | Method and Description |
---|---|
void |
IPatternFingerprinter.add(IPatternFingerprinter fngp) |
Modifier and Type | Method and Description |
---|---|
IPatternFingerprinter |
BondChangeCalculator.getFormedCleavedWFingerprint() |
IPatternFingerprinter |
BondChangeCalculator.getOrderChangesWFingerprint() |
IPatternFingerprinter |
BondChangeCalculator.getReactionCenterWFingerprint()
Return Reaction center Fingerprint
|
IPatternFingerprinter |
BondChangeCalculator.getStereoChangesWFingerprint() |
Modifier and Type | Method and Description |
---|---|
java.util.Map<java.lang.Integer,IPatternFingerprinter> |
BondChangeCalculator.getReactionCenterFormedCleavedFingerprint() |
java.util.Map<java.lang.Integer,IPatternFingerprinter> |
BondChangeCalculator.getReactionCenterOrderChangeFingerprint() |
java.util.Map<java.lang.Integer,IPatternFingerprinter> |
BondChangeCalculator.getReactionCenterStereoChangeFingerprint() |
Modifier and Type | Method and Description |
---|---|
protected static void |
Utility.setReactionCenterMatches(IPatternFingerprinter atomRCChangesMap,
java.util.List<java.lang.String> signatures) |
Modifier and Type | Method and Description |
---|---|
protected static void |
Utility.setCircularFingerprints(java.lang.String rid,
org.openscience.cdk.interfaces.IAtomContainer molOrignal,
org.openscience.cdk.interfaces.IAtom atom,
java.util.Map<java.lang.Integer,IPatternFingerprinter> patternFP) |
protected static void |
Utility.setCircularSignatureFingerprints(java.lang.String rid,
org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtom atom,
java.util.Map<java.lang.Integer,IPatternFingerprinter> patternFP) |
Modifier and Type | Method and Description |
---|---|
abstract IPatternFingerprinter |
AbstractChangeCalculator.getFormedCleavedWFingerprint() |
abstract IPatternFingerprinter |
AbstractChangeCalculator.getOrderChangesWFingerprint() |
abstract IPatternFingerprinter |
AbstractChangeCalculator.getReactionCenterWFingerprint() |
abstract IPatternFingerprinter |
AbstractChangeCalculator.getStereoChangesWFingerprint() |
Modifier and Type | Method and Description |
---|---|
static double |
ReactionSimilarityTool.getPointWiseMutualInformation(double alpha,
double beta,
IPatternFingerprinter StructFP1,
IPatternFingerprinter BondsCF1,
IPatternFingerprinter BondsOC1,
IPatternFingerprinter BondsST1,
IPatternFingerprinter StructFP2,
IPatternFingerprinter BondsCF2,
IPatternFingerprinter BondsOC2,
IPatternFingerprinter BondsST2) |
static double |
ReactionSimilarityTool.getReactionSimilarity(double alpha,
double beta,
double gamma,
IPatternFingerprinter StructFP1,
IPatternFingerprinter BondsCF1,
IPatternFingerprinter BondsOC1,
IPatternFingerprinter BondsST1,
IPatternFingerprinter StructFP2,
IPatternFingerprinter BondsCF2,
IPatternFingerprinter BondsOC2,
IPatternFingerprinter BondsST2) |
static double |
ReactionSimilarityTool.getReactionSimilarity(double alpha,
double beta,
IPatternFingerprinter StructFP1,
double[] bondFeatures1,
IPatternFingerprinter StructFP2,
double[] bondFeatures2,
boolean oxidationPenalty) |
static double |
ReactionSimilarityTool.getReactionSimilarity(double alpha,
double beta,
IPatternFingerprinter StructFP1,
IPatternFingerprinter BondsCF1,
IPatternFingerprinter BondsOC1,
IPatternFingerprinter BondsST1,
IPatternFingerprinter StructFP2,
IPatternFingerprinter BondsCF2,
IPatternFingerprinter BondsOC2,
IPatternFingerprinter BondsST2) |
static double |
ReactionSimilarityTool.getSimilarity(IPatternFingerprinter fp1,
IPatternFingerprinter fp2) |
static boolean |
ReactionSimilarityTool.isSubset(IPatternFingerprinter query,
IPatternFingerprinter target) |
Modifier and Type | Method and Description |
---|---|
static IPatternFingerprinter |
EBIDoubleUtility.Union(IPatternFingerprinter val1,
IPatternFingerprinter val2) |
static IPatternFingerprinter |
EBIDoubleUtility.Union(IPatternFingerprinter val1,
IPatternFingerprinter val2,
IPatternFingerprinter val3) |
Modifier and Type | Method and Description |
---|---|
static IPatternFingerprinter |
EBIDoubleUtility.Union(IPatternFingerprinter val1,
IPatternFingerprinter val2) |
static IPatternFingerprinter |
EBIDoubleUtility.Union(IPatternFingerprinter val1,
IPatternFingerprinter val2,
IPatternFingerprinter val3) |