public class ResonanceMolSupplier
extends java.lang.Object
Modifier and Type | Class and Description |
---|---|
static class |
ResonanceMolSupplier.ResonanceFlags |
Modifier and Type | Field and Description |
---|---|
protected boolean |
swigCMemOwn |
Modifier | Constructor and Description |
---|---|
protected |
ResonanceMolSupplier(long cPtr,
boolean cMemoryOwn) |
|
ResonanceMolSupplier(ROMol mol) |
|
ResonanceMolSupplier(ROMol mol,
long flags) |
|
ResonanceMolSupplier(ROMol mol,
long flags,
long maxStructs) |
Modifier and Type | Method and Description |
---|---|
boolean |
atEnd() |
void |
delete() |
void |
enumerate() |
protected void |
finalize() |
long |
flags() |
int |
getAtomConjGrpIdx(long ai) |
int |
getBondConjGrpIdx(long bi) |
protected static long |
getCPtr(ResonanceMolSupplier obj) |
boolean |
getIsEnumerated() |
long |
getNumConjGrps() |
Match_Vect_Vect |
getSubstructMatches(ROMol query) |
Match_Vect_Vect |
getSubstructMatches(ROMol query,
boolean uniquify) |
Match_Vect_Vect |
getSubstructMatches(ROMol query,
boolean uniquify,
boolean useChirality) |
Match_Vect_Vect |
getSubstructMatches(ROMol query,
boolean uniquify,
boolean useChirality,
int numThreads) |
long |
length() |
ROMol |
mol() |
void |
moveTo(long idx) |
ROMol |
next() |
void |
reset() |
void |
setNumThreads() |
void |
setNumThreads(int numThreads) |
protected ResonanceMolSupplier(long cPtr, boolean cMemoryOwn)
public ResonanceMolSupplier(ROMol mol, long flags, long maxStructs)
public ResonanceMolSupplier(ROMol mol, long flags)
public ResonanceMolSupplier(ROMol mol)
protected static long getCPtr(ResonanceMolSupplier obj)
protected void finalize()
finalize
in class java.lang.Object
public void delete()
public ROMol mol()
public long flags()
public long getNumConjGrps()
public int getBondConjGrpIdx(long bi)
public int getAtomConjGrpIdx(long ai)
public void setNumThreads(int numThreads)
public void setNumThreads()
public void enumerate()
public boolean getIsEnumerated()
public long length()
public void reset()
public boolean atEnd()
public ROMol next()
public void moveTo(long idx)
public Match_Vect_Vect getSubstructMatches(ROMol query, boolean uniquify, boolean useChirality, int numThreads)
public Match_Vect_Vect getSubstructMatches(ROMol query, boolean uniquify, boolean useChirality)
public Match_Vect_Vect getSubstructMatches(ROMol query, boolean uniquify)
public Match_Vect_Vect getSubstructMatches(ROMol query)