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Public Member Functions | Private Attributes | List of all members
denoptim.utils.ManySMARTSQuery Class Reference

Container of lists of atoms matching a list of SMARTS. More...

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Public Member Functions

 ManySMARTSQuery (IAtomContainer mol, Map< String, String > smarts)
 
boolean hasProblems ()
 
Throwable getProblem ()
 
String getMessage ()
 
Map< String, Mappings > getAllMatches ()
 
int getNumMatchesOfQuery (String query)
 
Mappings getMatchesOfSMARTS (String ref)
 

Private Attributes

Map< String, Mappings > allMatches = new HashMap<>()
 
Map< String, Integer > numMatches = new HashMap<>()
 
Throwable problem
 
boolean problems = false
 
String message = ""
 

Detailed Description

Container of lists of atoms matching a list of SMARTS.

Author
Marco Foscato

Definition at line 36 of file ManySMARTSQuery.java.

Constructor & Destructor Documentation

◆ ManySMARTSQuery()

denoptim.utils.ManySMARTSQuery.ManySMARTSQuery ( IAtomContainer  mol,
Map< String, String >  smarts 
)

Definition at line 51 of file ManySMARTSQuery.java.

References denoptim.utils.ManySMARTSQuery.allMatches, denoptim.utils.MoleculeUtils.ensureNoUnsetBondOrdersSilent(), denoptim.utils.ManySMARTSQuery.message, denoptim.utils.ManySMARTSQuery.numMatches, denoptim.utils.ManySMARTSQuery.problem, denoptim.utils.ManySMARTSQuery.problems, and denoptim.utils.MoleculeUtils.setZeroImplicitHydrogensToAllAtoms().

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Member Function Documentation

◆ getAllMatches()

Map< String, Mappings > denoptim.utils.ManySMARTSQuery.getAllMatches ( )

Definition at line 115 of file ManySMARTSQuery.java.

References denoptim.utils.ManySMARTSQuery.allMatches.

Referenced by denoptim.fragmenter.FragmenterTools.filterStrucutresBySMARTS(), and denoptim.fitness.FitnessProvider.getFitness().

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◆ getMatchesOfSMARTS()

Mappings denoptim.utils.ManySMARTSQuery.getMatchesOfSMARTS ( String  ref)

Definition at line 129 of file ManySMARTSQuery.java.

References denoptim.utils.ManySMARTSQuery.allMatches.

Referenced by denoptim.utils.RotationalSpaceUtils.defineRotatableBonds(), and denoptim.programs.fragmenter.CuttingRule.satisfiesOptions().

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◆ getMessage()

String denoptim.utils.ManySMARTSQuery.getMessage ( )

Definition at line 108 of file ManySMARTSQuery.java.

References denoptim.utils.ManySMARTSQuery.message.

Referenced by denoptim.utils.RotationalSpaceUtils.defineRotatableBonds(), denoptim.graph.rings.PathClosabilityTools.evaluateConstitutionalClosability(), denoptim.fragmenter.FragmenterTools.filterFragment(), denoptim.fragmenter.FragmenterTools.filterStrucutresBySMARTS(), denoptim.fitness.FitnessProvider.getFitness(), and denoptim.programs.fragmenter.CuttingRule.satisfiesOptions().

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◆ getNumMatchesOfQuery()

int denoptim.utils.ManySMARTSQuery.getNumMatchesOfQuery ( String  query)

Definition at line 122 of file ManySMARTSQuery.java.

References denoptim.utils.ManySMARTSQuery.numMatches.

Referenced by denoptim.utils.RotationalSpaceUtils.defineRotatableBonds(), denoptim.graph.rings.PathClosabilityTools.evaluateConstitutionalClosability(), denoptim.fragmenter.FragmenterTools.filterFragment(), and denoptim.programs.fragmenter.CuttingRule.satisfiesOptions().

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◆ getProblem()

Throwable denoptim.utils.ManySMARTSQuery.getProblem ( )

Definition at line 101 of file ManySMARTSQuery.java.

References denoptim.utils.ManySMARTSQuery.problem.

Referenced by denoptim.fragmenter.FragmenterTools.filterStrucutresBySMARTS(), and denoptim.fitness.FitnessProvider.getFitness().

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◆ hasProblems()

boolean denoptim.utils.ManySMARTSQuery.hasProblems ( )

Definition at line 94 of file ManySMARTSQuery.java.

References denoptim.utils.ManySMARTSQuery.problems.

Referenced by denoptim.utils.RotationalSpaceUtils.defineRotatableBonds(), denoptim.graph.rings.PathClosabilityTools.evaluateConstitutionalClosability(), denoptim.fragmenter.FragmenterTools.filterFragment(), denoptim.fragmenter.FragmenterTools.filterStrucutresBySMARTS(), denoptim.fitness.FitnessProvider.getFitness(), and denoptim.programs.fragmenter.CuttingRule.satisfiesOptions().

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Member Data Documentation

◆ allMatches

Map<String,Mappings> denoptim.utils.ManySMARTSQuery.allMatches = new HashMap<>()
private

Definition at line 39 of file ManySMARTSQuery.java.

Referenced by denoptim.utils.ManySMARTSQuery.getAllMatches(), denoptim.utils.ManySMARTSQuery.getMatchesOfSMARTS(), and denoptim.utils.ManySMARTSQuery.ManySMARTSQuery().

◆ message

String denoptim.utils.ManySMARTSQuery.message = ""
private

Definition at line 47 of file ManySMARTSQuery.java.

Referenced by denoptim.utils.ManySMARTSQuery.getMessage(), and denoptim.utils.ManySMARTSQuery.ManySMARTSQuery().

◆ numMatches

Map<String,Integer> denoptim.utils.ManySMARTSQuery.numMatches = new HashMap<>()
private

Definition at line 42 of file ManySMARTSQuery.java.

Referenced by denoptim.utils.ManySMARTSQuery.getNumMatchesOfQuery(), and denoptim.utils.ManySMARTSQuery.ManySMARTSQuery().

◆ problem

Throwable denoptim.utils.ManySMARTSQuery.problem
private

Definition at line 45 of file ManySMARTSQuery.java.

Referenced by denoptim.utils.ManySMARTSQuery.getProblem(), and denoptim.utils.ManySMARTSQuery.ManySMARTSQuery().

◆ problems

boolean denoptim.utils.ManySMARTSQuery.problems = false
private

Definition at line 46 of file ManySMARTSQuery.java.

Referenced by denoptim.utils.ManySMARTSQuery.hasProblems(), and denoptim.utils.ManySMARTSQuery.ManySMARTSQuery().

The documentation for this class was generated from the following file: