public class SubstructLibrary
extends java.lang.Object
Modifier and Type | Field and Description |
---|---|
protected boolean |
swigCMemOwn |
Modifier | Constructor and Description |
---|---|
|
SubstructLibrary() |
protected |
SubstructLibrary(long cPtr,
boolean cMemoryOwn) |
|
SubstructLibrary(MolHolderBase molecules) |
|
SubstructLibrary(MolHolderBase molecules,
FPHolderBase fingerprints) |
|
SubstructLibrary(java.lang.String pickle) |
|
SubstructLibrary(UChar_Vect data) |
Modifier and Type | Method and Description |
---|---|
long |
addMol(ROMol mol) |
boolean |
canSerialize() |
long |
countMatches(ROMol query) |
long |
countMatches(ROMol query,
boolean recursionPossible) |
long |
countMatches(ROMol query,
boolean recursionPossible,
boolean useChirality) |
long |
countMatches(ROMol query,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches) |
long |
countMatches(ROMol query,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches,
int numThreads) |
long |
countMatches(ROMol query,
long startIdx,
long endIdx) |
long |
countMatches(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible) |
long |
countMatches(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible,
boolean useChirality) |
long |
countMatches(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches) |
long |
countMatches(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches,
int numThreads) |
void |
delete() |
static SubstructLibrary |
Deserialize(byte[] b) |
protected void |
finalize() |
protected static long |
getCPtr(SubstructLibrary obj) |
FPHolderBase |
getFingerprints() |
FPHolderBase |
getFpHolder() |
UInt_Vect |
getMatches(ROMol query) |
UInt_Vect |
getMatches(ROMol query,
boolean recursionPossible) |
UInt_Vect |
getMatches(ROMol query,
boolean recursionPossible,
boolean useChirality) |
UInt_Vect |
getMatches(ROMol query,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches) |
UInt_Vect |
getMatches(ROMol query,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches,
int numThreads) |
UInt_Vect |
getMatches(ROMol query,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches,
int numThreads,
int maxResults) |
UInt_Vect |
getMatches(ROMol query,
long startIdx,
long endIdx) |
UInt_Vect |
getMatches(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible) |
UInt_Vect |
getMatches(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible,
boolean useChirality) |
UInt_Vect |
getMatches(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches) |
UInt_Vect |
getMatches(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches,
int numThreads) |
UInt_Vect |
getMatches(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches,
int numThreads,
int maxResults) |
ROMol |
getMol(long idx) |
MolHolderBase |
getMolecules() |
MolHolderBase |
getMolHolder() |
boolean |
hasMatch(ROMol query) |
boolean |
hasMatch(ROMol query,
boolean recursionPossible) |
boolean |
hasMatch(ROMol query,
boolean recursionPossible,
boolean useChirality) |
boolean |
hasMatch(ROMol query,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches) |
boolean |
hasMatch(ROMol query,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches,
int numThreads) |
boolean |
hasMatch(ROMol query,
long startIdx,
long endIdx) |
boolean |
hasMatch(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible) |
boolean |
hasMatch(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible,
boolean useChirality) |
boolean |
hasMatch(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches) |
boolean |
hasMatch(ROMol query,
long startIdx,
long endIdx,
boolean recursionPossible,
boolean useChirality,
boolean useQueryQueryMatches,
int numThreads) |
void |
initFromStream(SWIGTYPE_p_std__istream ss) |
void |
initFromString(java.lang.String text) |
void |
resetHolders() |
byte[] |
Serialize() |
long |
size() |
void |
toStream(SWIGTYPE_p_std__ostream ss) |
protected SubstructLibrary(long cPtr, boolean cMemoryOwn)
public SubstructLibrary()
public SubstructLibrary(MolHolderBase molecules)
public SubstructLibrary(MolHolderBase molecules, FPHolderBase fingerprints)
public SubstructLibrary(java.lang.String pickle)
public SubstructLibrary(UChar_Vect data)
protected static long getCPtr(SubstructLibrary obj)
protected void finalize()
finalize
in class java.lang.Object
public void delete()
public static SubstructLibrary Deserialize(byte[] b)
public MolHolderBase getMolHolder()
public FPHolderBase getFpHolder()
public MolHolderBase getMolecules()
public FPHolderBase getFingerprints()
public long addMol(ROMol mol)
public UInt_Vect getMatches(ROMol query, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches, int numThreads, int maxResults)
public UInt_Vect getMatches(ROMol query, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches, int numThreads)
public UInt_Vect getMatches(ROMol query, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches)
public UInt_Vect getMatches(ROMol query, boolean recursionPossible, boolean useChirality)
public UInt_Vect getMatches(ROMol query, long startIdx, long endIdx, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches, int numThreads, int maxResults)
public UInt_Vect getMatches(ROMol query, long startIdx, long endIdx, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches, int numThreads)
public UInt_Vect getMatches(ROMol query, long startIdx, long endIdx, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches)
public UInt_Vect getMatches(ROMol query, long startIdx, long endIdx, boolean recursionPossible, boolean useChirality)
public UInt_Vect getMatches(ROMol query, long startIdx, long endIdx, boolean recursionPossible)
public long countMatches(ROMol query, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches, int numThreads)
public long countMatches(ROMol query, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches)
public long countMatches(ROMol query, boolean recursionPossible, boolean useChirality)
public long countMatches(ROMol query, boolean recursionPossible)
public long countMatches(ROMol query)
public long countMatches(ROMol query, long startIdx, long endIdx, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches, int numThreads)
public long countMatches(ROMol query, long startIdx, long endIdx, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches)
public long countMatches(ROMol query, long startIdx, long endIdx, boolean recursionPossible, boolean useChirality)
public long countMatches(ROMol query, long startIdx, long endIdx, boolean recursionPossible)
public long countMatches(ROMol query, long startIdx, long endIdx)
public boolean hasMatch(ROMol query, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches, int numThreads)
public boolean hasMatch(ROMol query, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches)
public boolean hasMatch(ROMol query, boolean recursionPossible, boolean useChirality)
public boolean hasMatch(ROMol query, boolean recursionPossible)
public boolean hasMatch(ROMol query)
public boolean hasMatch(ROMol query, long startIdx, long endIdx, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches, int numThreads)
public boolean hasMatch(ROMol query, long startIdx, long endIdx, boolean recursionPossible, boolean useChirality, boolean useQueryQueryMatches)
public boolean hasMatch(ROMol query, long startIdx, long endIdx, boolean recursionPossible, boolean useChirality)
public boolean hasMatch(ROMol query, long startIdx, long endIdx, boolean recursionPossible)
public boolean hasMatch(ROMol query, long startIdx, long endIdx)
public ROMol getMol(long idx)
public long size()
public void resetHolders()
public void toStream(SWIGTYPE_p_std__ostream ss)
public byte[] Serialize()
public void initFromStream(SWIGTYPE_p_std__istream ss)
public void initFromString(java.lang.String text)
public boolean canSerialize()