Class AtomQueryPropertyChecker

    • Field Detail

      • PROPERTY_KEY_HYDROGEN_COUNT

        public static final String PROPERTY_KEY_HYDROGEN_COUNT
        Hydrogen count atom query property.
        See Also:
        Constant Field Values
      • PROPERTY_KEY_CONNECTION_COUNT

        public static final String PROPERTY_KEY_CONNECTION_COUNT
        Connection count atom query property.
        See Also:
        Constant Field Values
      • PROPERTY_KEY_EXPLICIT_CONNECTION_COUNT

        public static final String PROPERTY_KEY_EXPLICIT_CONNECTION_COUNT
        Explicit connection count atom query property.
        See Also:
        Constant Field Values
      • PROPERTY_KEY_RING_COUNT

        public static final String PROPERTY_KEY_RING_COUNT
        Ring count atom query property.
        See Also:
        Constant Field Values
      • PROPERTY_KEY_IMPLICIT_HYDROGEN_COUNT

        public static final String PROPERTY_KEY_IMPLICIT_HYDROGEN_COUNT
        Implicit hydrogen count atom query property.
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SMALLEST_RING_SIZE

        public static final String PROPERTY_KEY_SMALLEST_RING_SIZE
        Smallest ring size atom query property.
        See Also:
        Constant Field Values
      • PROPERTY_KEY_AROMATCITY

        public static final String PROPERTY_KEY_AROMATCITY
        Aromaticity atom query property.
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SUBSTITUTION_COUNT

        public static final String PROPERTY_KEY_SUBSTITUTION_COUNT
        Substitution count atom query property.
        See Also:
        Constant Field Values
      • PROPERTY_KEY_UNSATURATION

        public static final String PROPERTY_KEY_UNSATURATION
        Unsaturation atom query property.
        See Also:
        Constant Field Values
      • PROPERTY_KEY_RING_BOND_COUNT

        public static final String PROPERTY_KEY_RING_BOND_COUNT
        Ring bond count atom query property.
        See Also:
        Constant Field Values
      • PROPERTY_KEY_AROMATICITY_CHECKING

        public static final String PROPERTY_KEY_AROMATICITY_CHECKING
        Aromaticity checking property
        See Also:
        Constant Field Values
      • PROPERTY_KEY_CONNECTION_COUNT_CHECKING

        public static final String PROPERTY_KEY_CONNECTION_COUNT_CHECKING
        Connection count checking property
        See Also:
        Constant Field Values
      • PROPERTY_KEY_EXPLICIT_CONNECTION_COUNT_CHECKING

        public static final String PROPERTY_KEY_EXPLICIT_CONNECTION_COUNT_CHECKING
        Explicit connection count checking property
        See Also:
        Constant Field Values
      • PROPERTY_KEY_HYDROGEN_COUNT_CHECKING

        public static final String PROPERTY_KEY_HYDROGEN_COUNT_CHECKING
        Hydrogen count checking property
        See Also:
        Constant Field Values
      • PROPERTY_KEY_IMPLICIT_HYDROGEN_COUNT_CHECKING

        public static final String PROPERTY_KEY_IMPLICIT_HYDROGEN_COUNT_CHECKING
        Implicit hydrogen count checking property
        See Also:
        Constant Field Values
      • PROPERTY_KEY_RING_BOND_COUNT_CHECKING

        public static final String PROPERTY_KEY_RING_BOND_COUNT_CHECKING
        Ring bond count checking property
        See Also:
        Constant Field Values
      • PROPERTY_KEY_RING_COUNT_CHECKING

        public static final String PROPERTY_KEY_RING_COUNT_CHECKING
        Ring count checking property
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SMALLEST_RING_SIZE_CHECKING

        public static final String PROPERTY_KEY_SMALLEST_RING_SIZE_CHECKING
        Smallest ring size checking property
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SUBSTITUTION_COUNT_CHECKING

        public static final String PROPERTY_KEY_SUBSTITUTION_COUNT_CHECKING
        Substitution count checking property
        See Also:
        Constant Field Values
      • PROPERTY_KEY_UNSATURATION_CHECKING

        public static final String PROPERTY_KEY_UNSATURATION_CHECKING
        Unsaturation checking property
        See Also:
        Constant Field Values
    • Constructor Detail

      • 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 Detail

      • check

        protected boolean check​(Molecule molecule,
                                MolAtom component)
        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
        component - the current component to check
        Returns:
        true if the component has problem, false otherwise
      • 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
      • 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