public class QueryAtom extends Atom
QueryAtom objects are derived from Atom objects, so they can be added to molecules and the like, but they have much fancier querying capabilities.
Atom.ChiralType, Atom.HybridizationType
Modifier | Constructor and Description |
---|---|
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QueryAtom() |
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QueryAtom(Atom other) |
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QueryAtom(int num) |
protected |
QueryAtom(long cPtr,
boolean cMemoryOwn) |
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QueryAtom(QueryAtom other) |
Modifier and Type | Method and Description |
---|---|
Atom |
copy()
makes a copy of this Atom and returns a pointer to it.
|
void |
delete() |
void |
expandQuery(SWIGTYPE_p_Queries__QueryT_int_RDKit__Atom_const_p_true_t what)
expands our current query
|
void |
expandQuery(SWIGTYPE_p_Queries__QueryT_int_RDKit__Atom_const_p_true_t what,
CompositeQueryType how)
expands our current query
|
void |
expandQuery(SWIGTYPE_p_Queries__QueryT_int_RDKit__Atom_const_p_true_t what,
CompositeQueryType how,
boolean maintainOrder)
expands our current query
|
protected void |
finalize() |
protected static long |
getCPtr(QueryAtom obj) |
SWIGTYPE_p_Queries__QueryT_int_RDKit__Atom_const_p_true_t |
getQuery() |
boolean |
hasQuery() |
boolean |
QueryMatch(QueryAtom what) |
void |
setQuery(SWIGTYPE_p_Queries__QueryT_int_RDKit__Atom_const_p_true_t what) |
atomHasConjugatedBond, calcExplicitValence, calcExplicitValence, calcImplicitValence, calcImplicitValence, getAtomicNum, getAtomMapNum, getBonds, getChiralTag, getCPtr, getDegree, getExplicitValence, getFormalCharge, getHybridization, getIdx, getImplicitValence, getIsAromatic, getIsotope, getMass, getMonomerInfo, getNoImplicit, getNumExplicitHs, getNumImplicitHs, getNumRadicalElectrons, getOwningMol, getPerturbationOrder, getProp, getSymbol, getTotalDegree, getTotalNumHs, getTotalNumHs, getTotalValence, hasOwningMol, invertChirality, IsInRing, IsInRingSize, markConjAtomBonds, needsUpdatePropertyCache, numBondsPlusLonePairs, setAtomicNum, setAtomMapNum, setAtomMapNum, setChiralTag, setFormalCharge, setHybridization, setIdx, setIsAromatic, setIsotope, setMonomerInfo, setNoImplicit, setNumExplicitHs, setNumRadicalElectrons, transformAtom, updatePropertyCache, updatePropertyCache
clear, clearComputedProps, clearProp, getCPtr, getDict, getPropList, getPropList, getPropList, hasProp, setProp, setProp, updateProps, updateProps
protected QueryAtom(long cPtr, boolean cMemoryOwn)
public QueryAtom()
public QueryAtom(int num)
public QueryAtom(Atom other)
public QueryAtom(QueryAtom other)
protected static long getCPtr(QueryAtom obj)
public Atom copy()
makes a copy of this Atom and returns a pointer to it.
public void setQuery(SWIGTYPE_p_Queries__QueryT_int_RDKit__Atom_const_p_true_t what)
public SWIGTYPE_p_Queries__QueryT_int_RDKit__Atom_const_p_true_t getQuery()
public void expandQuery(SWIGTYPE_p_Queries__QueryT_int_RDKit__Atom_const_p_true_t what, CompositeQueryType how, boolean maintainOrder)
expands our current query
expandQuery
in class Atom
what
- the Queries::Query to be added
how the operator to be used in the expansion
maintainOrder (optional) flags whether the relative order of the queries needs to be maintained, if this is false, the order is reversed Notes:
what should probably be constructed using one of the functions defined in QueryOps.h
the maintainOrder option can be useful because the combination operators short circuit when possible.
Reimplemented from RDKit::Atom.public void expandQuery(SWIGTYPE_p_Queries__QueryT_int_RDKit__Atom_const_p_true_t what, CompositeQueryType how)
expands our current query
expandQuery
in class Atom
what
- the Queries::Query to be added
how the operator to be used in the expansion
maintainOrder (optional) flags whether the relative order of the queries needs to be maintained, if this is false, the order is reversed Notes:
what should probably be constructed using one of the functions defined in QueryOps.h
the maintainOrder option can be useful because the combination operators short circuit when possible.
Reimplemented from RDKit::Atom.public void expandQuery(SWIGTYPE_p_Queries__QueryT_int_RDKit__Atom_const_p_true_t what)
expands our current query
expandQuery
in class Atom
what
- the Queries::Query to be added
how the operator to be used in the expansion
maintainOrder (optional) flags whether the relative order of the queries needs to be maintained, if this is false, the order is reversed Notes:
what should probably be constructed using one of the functions defined in QueryOps.h
the maintainOrder option can be useful because the combination operators short circuit when possible.
Reimplemented from RDKit::Atom.public boolean QueryMatch(QueryAtom what)