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
@PublicApi public class AtomQueryPropertyChecker extends AtomChecker
A descendant of AtomChecker detecting atoms having an query property set.
Since:
Marvin 5.6

  • Field Details

    • PROPERTY_KEY_HYDROGEN_COUNT

      public static final String PROPERTY_KEY_HYDROGEN_COUNT
      Hydrogen count atom query property.
      See Also:

    • PROPERTY_KEY_CONNECTION_COUNT

      public static final String PROPERTY_KEY_CONNECTION_COUNT
      Connection count atom query property.
      See Also:

    • PROPERTY_KEY_EXPLICIT_CONNECTION_COUNT

      public static final String PROPERTY_KEY_EXPLICIT_CONNECTION_COUNT
      Explicit connection count atom query property.
      See Also:

    • PROPERTY_KEY_RING_COUNT

      public static final String PROPERTY_KEY_RING_COUNT
      Ring count atom query property.
      See Also:

    • PROPERTY_KEY_IMPLICIT_HYDROGEN_COUNT

      public static final String PROPERTY_KEY_IMPLICIT_HYDROGEN_COUNT
      Implicit hydrogen count atom query property.
      See Also:

    • PROPERTY_KEY_SMALLEST_RING_SIZE

      public static final String PROPERTY_KEY_SMALLEST_RING_SIZE
      Smallest ring size atom query property.
      See Also:

    • PROPERTY_KEY_AROMATCITY

      public static final String PROPERTY_KEY_AROMATCITY
      Aromaticity atom query property.
      See Also:

    • PROPERTY_KEY_SUBSTITUTION_COUNT

      public static final String PROPERTY_KEY_SUBSTITUTION_COUNT
      Substitution count atom query property.
      See Also:

    • PROPERTY_KEY_UNSATURATION

      public static final String PROPERTY_KEY_UNSATURATION
      Unsaturation atom query property.
      See Also:

    • PROPERTY_KEY_RING_BOND_COUNT

      public static final String PROPERTY_KEY_RING_BOND_COUNT
      Ring bond count atom query property.
      See Also:

    • PROPERTY_KEY_SMARTS_QUERY

      public static final String PROPERTY_KEY_SMARTS_QUERY
      SMARTS query property
      See Also:

    • PROPERTY_KEY_AROMATICITY_CHECKING

      public static final String PROPERTY_KEY_AROMATICITY_CHECKING
      Aromaticity checking property
      See Also:

    • PROPERTY_KEY_CONNECTION_COUNT_CHECKING

      public static final String PROPERTY_KEY_CONNECTION_COUNT_CHECKING
      Connection count checking property
      See Also:

    • PROPERTY_KEY_EXPLICIT_CONNECTION_COUNT_CHECKING

      public static final String PROPERTY_KEY_EXPLICIT_CONNECTION_COUNT_CHECKING
      Explicit connection count checking property
      See Also:

    • PROPERTY_KEY_HYDROGEN_COUNT_CHECKING

      public static final String PROPERTY_KEY_HYDROGEN_COUNT_CHECKING
      Hydrogen count checking property
      See Also:

    • PROPERTY_KEY_IMPLICIT_HYDROGEN_COUNT_CHECKING

      public static final String PROPERTY_KEY_IMPLICIT_HYDROGEN_COUNT_CHECKING
      Implicit hydrogen count checking property
      See Also:

    • PROPERTY_KEY_RING_BOND_COUNT_CHECKING

      public static final String PROPERTY_KEY_RING_BOND_COUNT_CHECKING
      Ring bond count checking property
      See Also:

    • PROPERTY_KEY_RING_COUNT_CHECKING

      public static final String PROPERTY_KEY_RING_COUNT_CHECKING
      Ring count checking property
      See Also:

    • PROPERTY_KEY_SMALLEST_RING_SIZE_CHECKING

      public static final String PROPERTY_KEY_SMALLEST_RING_SIZE_CHECKING
      Smallest ring size checking property
      See Also:

    • PROPERTY_KEY_SUBSTITUTION_COUNT_CHECKING

      public static final String PROPERTY_KEY_SUBSTITUTION_COUNT_CHECKING
      Substitution count checking property
      See Also:

    • PROPERTY_KEY_UNSATURATION_CHECKING

      public static final String PROPERTY_KEY_UNSATURATION_CHECKING
      Unsaturation checking property
      See Also:

    • PROPERTY_KEY_SMARTS_QUERY_CHECKING

      public static final String PROPERTY_KEY_SMARTS_QUERY_CHECKING
      SMARTS query checking property
      See Also:

  • Constructor Details

    • AtomQueryPropertyChecker

      public AtomQueryPropertyChecker()
      Creates a new AtomQueryPropertyChecker instance, it detects all query properties by default.

    • AtomQueryPropertyChecker

      public AtomQueryPropertyChecker(Map<String,String> params)
      Creates a new AtomQueryPropertyChecker instance to detect the given query properties.
      Parameters:
      params - a Map instance which contains String pairs. Key is the name of the parameter, value is "true" or "false".

  • Method Details

    • check

      protected boolean check(Molecule molecule, MolAtom atom)
      Description copied from class: ComponentChecker
      Checks if the component with index i has problem
      Specified by:
      check in class ComponentChecker<MolAtom>
      Parameters:
      molecule - is a Molecule instance
      atom - the current component to check
      Returns:
      true if the component has problem, false otherwise

    • createResult

      protected StructureCheckerResult createResult(Molecule molecule, List<MolAtom> atoms)
      Description copied from class: ComponentChecker
      Creates a StructureCheckerResult from a List containing the components.
      Overrides:
      createResult in class AtomChecker
      Parameters:
      molecule - is a Molecule instance
      atoms - is an instance of List containing the problematic components
      Returns:
      a StructureCheckerResult containing all problematic component indices

    • equals

      public boolean equals(Object obj)
      Overrides:
      equals in class AbstractStructureChecker

    • hashCode

      public int hashCode()
      Overrides:
      hashCode in class AbstractStructureChecker

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • toString

      public String toString()
      Overrides:
      toString in class AbstractStructureChecker