Package chemaxon.checkers
Class AtomQueryPropertyChecker
java.lang.Object
chemaxon.checkers.AbstractStructureChecker
chemaxon.checkers.ComponentChecker<MolAtom>
chemaxon.checkers.AtomChecker
chemaxon.checkers.AtomQueryPropertyChecker
- All Implemented Interfaces:
StructureChecker
,chemaxon.license.Licensable
,PropertyChangeListener
,Cloneable
,EventListener
A descendant of
AtomChecker
detecting atoms having an query property
set.- Since:
- Marvin 5.6
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Field Summary
Modifier and TypeFieldDescriptionstatic final String
Aromaticity atom query property.static final String
Aromaticity checking propertystatic final String
Connection count atom query property.static final String
Connection count checking propertystatic final String
Explicit connection count atom query property.static final String
Explicit connection count checking propertystatic final String
Hydrogen count atom query property.static final String
Hydrogen count checking propertystatic final String
Implicit hydrogen count atom query property.static final String
Implicit hydrogen count checking propertystatic final String
Ring bond count atom query property.static final String
Ring bond count checking propertystatic final String
Ring count atom query property.static final String
Ring count checking propertystatic final String
Smallest ring size atom query property.static final String
Smallest ring size checking propertystatic final String
SMARTS query propertystatic final String
SMARTS query checking propertystatic final String
Substitution count atom query property.static final String
Substitution count checking propertystatic final String
Unsaturation atom query property.static final String
Unsaturation checking propertyFields inherited from class chemaxon.checkers.AbstractStructureChecker
errorType, propertyChangeSupport
Fields inherited from interface chemaxon.checkers.StructureChecker
PROPERTY_KEY_VALID
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Constructor Summary
ConstructorDescriptionCreates a new AtomQueryPropertyChecker instance, it detects all query properties by default.AtomQueryPropertyChecker
(Map<String, String> params) Creates a new AtomQueryPropertyChecker instance to detect the given query properties. -
Method Summary
Modifier and TypeMethodDescriptionprotected boolean
Checks if the component with index i has problemprotected StructureCheckerResult
createResult
(Molecule molecule, List<MolAtom> atoms) Creates aStructureCheckerResult
from aList
containing the components.boolean
int
hashCode()
boolean
Gets the option determining if the checker detects aromaticity atom query properties or not.boolean
Gets the option determining if the checker detects connection count atom query properties or not.boolean
Gets the option determining if the checker detects explicit connection count atom query properties or not.boolean
Gets the option determining if the checker detects hydrogen count atom query properties or not.boolean
Gets the option determining if the checker detects implicit hydrogen count atom query properties or not.boolean
Gets the option determining if the checker detects ring bond count atom query properties or not.boolean
Gets the option determining if the checker detects ring count atom query properties or not.boolean
Gets the option determining if the checker detects smallest ring size atom query properties or not.boolean
Gets the option determining if the checker detects SMARTS query properties or not.boolean
Gets the option determining if the checker detects substitution count atom query properties or not.boolean
Gets the option determining if the checker detects unsaturation atom query properties or not.void
setAromaticityChecking
(boolean value) Sets the option determining if the checker detects aromaticity atom query properties or not.void
setConnectionCountChecking
(boolean value) Sets the option determining if the checker detects connection count atom query properties or not.void
setExplicitConnectionCountChecking
(boolean value) Sets the option determining if the checker detects explicit connection count atom query properties or not.void
setHydrogenCountChecking
(boolean value) Sets the option determining if the checker detects hydrogen count atom query properties or not.void
setImplicitHydrogenCountChecking
(boolean value) Sets the option determining if the checker detects implicit hydrogen count atom query properties or not.void
setRingBondCountChecking
(boolean value) Sets the option determining if the checker detects ring bond count atom query properties or not.void
setRingCountChecking
(boolean value) Sets the option determining if the checker detects ring count atom query properties or not.void
setSmallestRingSizeChecking
(boolean value) Sets the option determining if the checker detects smallest ring size atom query properties or not.void
setSmartsQueryChecking
(boolean value) Sets the option determining if the checker detects SMARTS query properties or not.void
setSubstitutionCountChecking
(boolean value) Sets the option determining if the checker detects substitution count atom query properties or not.void
setUnsaturationChecking
(boolean value) Sets the option determining if the checker detects unsaturation atom query properties or not.toString()
Methods inherited from class chemaxon.checkers.AtomChecker
getComponent, getComponentCount
Methods inherited from class chemaxon.checkers.ComponentChecker
check1, initialize
Methods inherited from class chemaxon.checkers.AbstractStructureChecker
addPropertyChangeListener, addPropertyChangeListener, check, clone, cloneItem, convertResult, expandMolecule, getDescription, getDescriptor, getEditorClassName, getErrorCode, getErrorDescription, getErrorType, getHelpText, getIcon, getLocalMenuName, getName, isAvailable, isLicensed, isValid, propertyChange, removePropertyChangeListener, removePropertyChangeListener, setDescription, setHelpText, setIcon, setLicenseEnvironment, setLocalMenuName, setMoreErrorMessage, setName, setNoErrorMessage, setOneErrorMessage
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Field Details
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PROPERTY_KEY_HYDROGEN_COUNT
Hydrogen count atom query property.- See Also:
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PROPERTY_KEY_CONNECTION_COUNT
Connection count atom query property.- See Also:
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PROPERTY_KEY_EXPLICIT_CONNECTION_COUNT
Explicit connection count atom query property.- See Also:
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PROPERTY_KEY_RING_COUNT
Ring count atom query property.- See Also:
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PROPERTY_KEY_IMPLICIT_HYDROGEN_COUNT
Implicit hydrogen count atom query property.- See Also:
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PROPERTY_KEY_SMALLEST_RING_SIZE
Smallest ring size atom query property.- See Also:
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PROPERTY_KEY_AROMATCITY
Aromaticity atom query property.- See Also:
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PROPERTY_KEY_SUBSTITUTION_COUNT
Substitution count atom query property.- See Also:
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PROPERTY_KEY_UNSATURATION
Unsaturation atom query property.- See Also:
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PROPERTY_KEY_RING_BOND_COUNT
Ring bond count atom query property.- See Also:
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PROPERTY_KEY_SMARTS_QUERY
SMARTS query property- See Also:
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PROPERTY_KEY_AROMATICITY_CHECKING
Aromaticity checking property- See Also:
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PROPERTY_KEY_CONNECTION_COUNT_CHECKING
Connection count checking property- See Also:
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PROPERTY_KEY_EXPLICIT_CONNECTION_COUNT_CHECKING
Explicit connection count checking property- See Also:
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PROPERTY_KEY_HYDROGEN_COUNT_CHECKING
Hydrogen count checking property- See Also:
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PROPERTY_KEY_IMPLICIT_HYDROGEN_COUNT_CHECKING
Implicit hydrogen count checking property- See Also:
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PROPERTY_KEY_RING_BOND_COUNT_CHECKING
Ring bond count checking property- See Also:
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PROPERTY_KEY_RING_COUNT_CHECKING
Ring count checking property- See Also:
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PROPERTY_KEY_SMALLEST_RING_SIZE_CHECKING
Smallest ring size checking property- See Also:
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PROPERTY_KEY_SUBSTITUTION_COUNT_CHECKING
Substitution count checking property- See Also:
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PROPERTY_KEY_UNSATURATION_CHECKING
Unsaturation checking property- See Also:
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PROPERTY_KEY_SMARTS_QUERY_CHECKING
SMARTS query checking property- See Also:
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Constructor Details
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AtomQueryPropertyChecker
public AtomQueryPropertyChecker()Creates a new AtomQueryPropertyChecker instance, it detects all query properties by default. -
AtomQueryPropertyChecker
Creates a new AtomQueryPropertyChecker instance to detect the given query properties.- Parameters:
params
- aMap
instance which contains String pairs. Key is the name of the parameter, value is "true" or "false".
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Method Details
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check
Description copied from class:ComponentChecker
Checks if the component with index i has problem- Specified by:
check
in classComponentChecker<MolAtom>
- Parameters:
molecule
- is aMolecule
instanceatom
- the current component to check- Returns:
- true if the component has problem, false otherwise
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createResult
Description copied from class:ComponentChecker
Creates aStructureCheckerResult
from aList
containing the components.- Overrides:
createResult
in classAtomChecker
- Parameters:
molecule
- is aMolecule
instanceatoms
- is an instance ofList
containing the problematic components- Returns:
- a
StructureCheckerResult
containing all problematic component indices
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equals
- Overrides:
equals
in classAbstractStructureChecker
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hashCode
public int hashCode()- Overrides:
hashCode
in classAbstractStructureChecker
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isAromaticityChecking
public boolean isAromaticityChecking()Gets the option determining if the checker detects aromaticity atom query properties or not.- Returns:
- true if the aromaticity atom query properties are detected
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isConnectionCountChecking
public boolean isConnectionCountChecking()Gets the option determining if the checker detects connection count atom query properties or not.- Returns:
- true if the connection count atom query properties are detected
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isExplicitConnectionCountChecking
public boolean isExplicitConnectionCountChecking()Gets the option determining if the checker detects explicit connection count atom query properties or not.- Returns:
- true if the explicit connection count atom query properties are detected
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isHydrogenCountChecking
public boolean isHydrogenCountChecking()Gets the option determining if the checker detects hydrogen count atom query properties or not.- Returns:
- true if the hydrogen count atom query properties are detected
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isImplicitHydrogenCountChecking
public boolean isImplicitHydrogenCountChecking()Gets the option determining if the checker detects implicit hydrogen count atom query properties or not.- Returns:
- true if the implicit hydrogen count atom query properties are detected
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isRingBondCountChecking
public boolean isRingBondCountChecking()Gets the option determining if the checker detects ring bond count atom query properties or not.- Returns:
- true if the ring bond count atom query properties are detected
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isRingCountChecking
public boolean isRingCountChecking()Gets the option determining if the checker detects ring count atom query properties or not.- Returns:
- true if the ring count atom query properties are detected
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isSmallestRingSizeChecking
public boolean isSmallestRingSizeChecking()Gets the option determining if the checker detects smallest ring size atom query properties or not.- Returns:
- true if the smallest ring size atom query properties are detected
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isSubstitutionCountChecking
public boolean isSubstitutionCountChecking()Gets the option determining if the checker detects substitution count atom query properties or not.- Returns:
- true if the substitution count atom query properties are detected
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isUnsaturationChecking
public boolean isUnsaturationChecking()Gets the option determining if the checker detects unsaturation atom query properties or not.- Returns:
- true if the unsaturation atom query properties are detected
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isSmartsQueryChecking
public boolean isSmartsQueryChecking()Gets the option determining if the checker detects SMARTS query properties or not.- Returns:
- true if the SMARTS query properties are to be detected
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setAromaticityChecking
public void setAromaticityChecking(boolean value) Sets the option determining if the checker detects aromaticity atom query properties or not.- Parameters:
value
- if true, aromaticity atom query properties are detected
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setConnectionCountChecking
public void setConnectionCountChecking(boolean value) Sets the option determining if the checker detects connection count atom query properties or not.- Parameters:
value
- if true, connection count atom query properties are detected
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setExplicitConnectionCountChecking
public void setExplicitConnectionCountChecking(boolean value) Sets the option determining if the checker detects explicit connection count atom query properties or not.- Parameters:
value
- if true, explicit connection count atom query properties are detected
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setHydrogenCountChecking
public void setHydrogenCountChecking(boolean value) Sets the option determining if the checker detects hydrogen count atom query properties or not.- Parameters:
value
- if true, hydrogen count atom query properties are detected
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setImplicitHydrogenCountChecking
public void setImplicitHydrogenCountChecking(boolean value) Sets the option determining if the checker detects implicit hydrogen count atom query properties or not.- Parameters:
value
- if true, implicit hydrogen count atom query properties are detected
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setRingBondCountChecking
public void setRingBondCountChecking(boolean value) Sets the option determining if the checker detects ring bond count atom query properties or not.- Parameters:
value
- if true, ring bond count atom query properties are detected
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setRingCountChecking
public void setRingCountChecking(boolean value) Sets the option determining if the checker detects ring count atom query properties or not.- Parameters:
value
- if true, ring count atom query properties are detected
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setSmallestRingSizeChecking
public void setSmallestRingSizeChecking(boolean value) Sets the option determining if the checker detects smallest ring size atom query properties or not.- Parameters:
value
- if true, smallest ring size atom query properties are detected
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setSubstitutionCountChecking
public void setSubstitutionCountChecking(boolean value) Sets the option determining if the checker detects substitution count atom query properties or not.- Parameters:
value
- if true, substitution count atom query properties are detected
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setUnsaturationChecking
public void setUnsaturationChecking(boolean value) Sets the option determining if the checker detects unsaturation atom query properties or not.- Parameters:
value
- if true, unsaturation query properties are detected
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setSmartsQueryChecking
public void setSmartsQueryChecking(boolean value) Sets the option determining if the checker detects SMARTS query properties or not.- Parameters:
value
- of SMARTS query properties are to be detected
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toString
- Overrides:
toString
in classAbstractStructureChecker
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