Class ExplicitHydrogenChecker

    • Field Detail

      • PROPERTY_KEY_LONELY

        public static final String PROPERTY_KEY_LONELY
        This public constant String represents the name of the configuration file property which is responsible for searching lonely explicit hydrogens in the molecule
        Since:
        5.4
        See Also:
        Constant Field Values
      • PROPERTY_KEY_CHARGED

        public static final String PROPERTY_KEY_CHARGED
        This public constant String represents the name of the configuration file property which is responsible for searching charged explicit hydrogens in the molecule
        Since:
        5.4
        See Also:
        Constant Field Values
      • PROPERTY_KEY_MAPPED

        public static final String PROPERTY_KEY_MAPPED
        This public constant String represents the name of the configuration file property which is responsible for searching mapped explicit hydrogens in the molecule
        Since:
        5.4
        See Also:
        Constant Field Values
      • PROPERTY_KEY_ISOTOPIC

        public static final String PROPERTY_KEY_ISOTOPIC
        This public constant String represents the name of the configuration file property which is responsible for searching isotopic explicit hydrogens in the molecule
        Since:
        5.4
        See Also:
        Constant Field Values
      • PROPERTY_KEY_RADICAL

        public static final String PROPERTY_KEY_RADICAL
        This public constant String represents the name of the configuration file property which is responsible for searching radical explicit hydrogens in the molecule
        Since:
        5.4
        See Also:
        Constant Field Values
      • PROPERTY_KEY_WEDGED

        public static final String PROPERTY_KEY_WEDGED
        This public constant String represents the name of the configuration file property which is responsible for searching wedged explicit hydrogens in the molecule
        Since:
        5.4
        See Also:
        Constant Field Values
      • PROPERTY_KEY_H_CONNECTED

        public static final String PROPERTY_KEY_H_CONNECTED
        This public constant String represents the name of the configuration file property which is responsible for searching H connected property
        Since:
        5.11
        See Also:
        Constant Field Values
      • PROPERTY_KEY_POLYMER_END_GROUP

        public static final String PROPERTY_KEY_POLYMER_END_GROUP
        This public constant String represents the name of the configuration file property which is responsible for searching Polymer end group property
        Since:
        5.11
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SGROUP_END

        public static final String PROPERTY_KEY_SGROUP_END
        This public constant String represents the name of the configuration file property which is responsible for searching S-group end property
        Since:
        5.11
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SGROUP

        public static final String PROPERTY_KEY_SGROUP
        This public constant String represents the name of the configuration file property which is responsible for searching S-group property
        Since:
        5.11
        See Also:
        Constant Field Values
      • PROPERTY_KEY_VALENCE_ERROR

        public static final String PROPERTY_KEY_VALENCE_ERROR
        This public constant String represents the name of the configuration file property which is responsible for searching Valence error property
        Since:
        5.11
        See Also:
        Constant Field Values
      • PROPERTY_KEY_BRIDGEHEAD

        public static final String PROPERTY_KEY_BRIDGEHEAD
        This public constant String represents the name of the configuration file property which is responsible for searching Bridgehead property
        Since:
        5.11
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_CHARGED

        public static final String PROPERTY_KEY_SEARCH_CHARGED
        This public constant String represents the name of the property which is responsible for searching charged explicit hydrogens in the molecule
        Since:
        5.7
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_ISOTOPIC

        public static final String PROPERTY_KEY_SEARCH_ISOTOPIC
        This public constant String represents the name of the property which is responsible for searching isotopic explicit hydrogens in the molecule
        Since:
        5.7
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_LONELY

        public static final String PROPERTY_KEY_SEARCH_LONELY
        This public constant String represents the name of the property which is responsible for searching lonely explicit hydrogens in the molecule
        Since:
        5.7
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_MAPPED

        public static final String PROPERTY_KEY_SEARCH_MAPPED
        This public constant String represents the name of the property which is responsible for searching mapped explicit hydrogens in the molecule
        Since:
        5.7
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_RADICAL

        public static final String PROPERTY_KEY_SEARCH_RADICAL
        This public constant String represents the name of the property which is responsible for searching radical explicit hydrogens in the molecule
        Since:
        5.7
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_WEDGED

        public static final String PROPERTY_KEY_SEARCH_WEDGED
        This public constant String represents the name of the property which is responsible for searching wedged explicit hydrogens in the molecule
        Since:
        5.7
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_H_CONNECTED

        public static final String PROPERTY_KEY_SEARCH_H_CONNECTED
        This public constant String represents the name of the property which is responsible for searching H connected property
        Since:
        5.11
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_POLYMER_END_GROUP

        public static final String PROPERTY_KEY_SEARCH_POLYMER_END_GROUP
        This public constant String represents the name of the property which is responsible for searchingPolymer end group property
        Since:
        5.11
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_SGROUP_END

        public static final String PROPERTY_KEY_SEARCH_SGROUP_END
        This public constant String represents the name of the property which is responsible for searchingS-group end property
        Since:
        5.11
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_SGROUP

        public static final String PROPERTY_KEY_SEARCH_SGROUP
        This public constant String represents the name of the property which is responsible for searchingS-group property
        Since:
        5.11
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_VALENCE_ERROR

        public static final String PROPERTY_KEY_SEARCH_VALENCE_ERROR
        This public constant String represents the name of the property which is responsible for searchingValence error property
        Since:
        5.11
        See Also:
        Constant Field Values
      • PROPERTY_KEY_SEARCH_BRIDGEHEAD

        public static final String PROPERTY_KEY_SEARCH_BRIDGEHEAD
        This public constant String represents the name of the property which is responsible for searchingBridgehead property
        Since:
        5.11
        See Also:
        Constant Field Values
    • Constructor Detail

      • ExplicitHydrogenChecker

        public ExplicitHydrogenChecker()
        Default constructor All types of explicit hydrogens will be searched.
      • ExplicitHydrogenChecker

        public ExplicitHydrogenChecker​(Map<String,​String> params)
        Parameterized constructor If map contains lonely/charged/mapped/isotopic/radical/wedged keys with value false then hydrogens with these types won't be detected.
        Parameters:
        params - a Map instance which contains String pairs. Key is the name of the parameter.
    • Method Detail

      • isSearchLonely

        public boolean isSearchLonely()
        Returns if the checker search for lonely explicit hydrogens
        Returns:
        if the checker search for lonely explicit hydrogens
      • isSearchCharged

        public boolean isSearchCharged()
        Returns if the checker search for charged explicit hydrogens
        Returns:
        if the checker search for charged explicit hydrogens
      • isSearchMapped

        public boolean isSearchMapped()
        Returns if the checker search for mapped explicit hydrogens
        Returns:
        if the checker search for mapped explicit hydrogens
      • isSearchIsotopic

        public boolean isSearchIsotopic()
        Returns if the checker search for isotopic explicit hydrogens
        Returns:
        if the checker search for isotopic explicit hydrogens
      • isSearchRadical

        public boolean isSearchRadical()
        Returns if the checker search for radical explicit hydrogens
        Returns:
        if the checker search for radical explicit hydrogens
      • isSearchWedged

        public boolean isSearchWedged()
        Returns if the checker search for wedged explicit hydrogens
        Returns:
        if the checker search for wedged explicit hydrogens
      • isSearchHConnected

        public boolean isSearchHConnected()
        Returns if the checker search for H connected explicit hydrogens
        Returns:
        if the checker search for H connected explicit hydrogens
      • isSearchPolymerEndGroup

        public boolean isSearchPolymerEndGroup()
        Returns if the checker search for polymer end group explicit hydrogens
        Returns:
        if the checker search for polymer end group explicit hydrogens
      • isSearchSgroupEnd

        public boolean isSearchSgroupEnd()
        Returns if the checker search for S-group end explicit hydrogens
        Returns:
        if the checker search for S-group end explicit hydrogens
      • isSearchSgroup

        public boolean isSearchSgroup()
        Returns if the checker search for S-group explicit hydrogens
        Returns:
        if the checker search for S-group explicit hydrogens
      • isSearchValenceError

        public boolean isSearchValenceError()
        Returns if the checker search for valence errored explicit hydrogens
        Returns:
        if the checker search for valence errored explicit hydrogens
      • isSearchBridgehead

        public boolean isSearchBridgehead()
        Returns if the checker search for bridgehead explicit hydrogens
        Returns:
        if the checker search for bridgehead explicit hydrogens
      • setSearchLonely

        public void setSearchLonely​(boolean searchLonely)
        Sets whether the checker search for lonely explicit hydrogens
        Parameters:
        searchLonely - whether the checker search for lonely explicit hydrogens
      • setSearchCharged

        public void setSearchCharged​(boolean searchCharged)
        Sets whether the checker search for charged explicit hydrogens
        Parameters:
        searchCharged - whether the checker search for charged explicit hydrogens
      • setSearchMapped

        public void setSearchMapped​(boolean searchMapped)
        Sets whether the checker search for mapped explicit hydrogens
        Parameters:
        searchMapped - whether the checker search for mapped explicit hydrogens
      • setSearchIsotopic

        public void setSearchIsotopic​(boolean searchIsotopic)
        Sets whether the checker search for isotopic explicit hydrogens
        Parameters:
        searchIsotopic - whether the checker search for isotopic explicit hydrogens
      • setSearchRadical

        public void setSearchRadical​(boolean searchRadical)
        Sets whether the checker search for radical explicit hydrogens
        Parameters:
        searchRadical - whether the checker search for radical explicit hydrogens
      • setSearchWedged

        public void setSearchWedged​(boolean searchWedged)
        Sets whether the checker search for wedged explicit hydrogens
        Parameters:
        searchWedged - whether the checker search for wedged explicit hydrogens
      • setSearchHConnected

        public void setSearchHConnected​(boolean searchHConnected)
        Sets whether the checker search for H connected explicit hydrogens
        Parameters:
        searchHConnected - whether the checker search for H connected explicit hydrogens
      • setSearchPolymerEndGroup

        public void setSearchPolymerEndGroup​(boolean searchPolymerEndGroup)
        Sets whether the checker search for polymer end group explicit hydrogens
        Parameters:
        searchPolymerEndGroup - whether the checker search for polymer end group explicit hydrogens
      • setSearchSgroupEnd

        public void setSearchSgroupEnd​(boolean searchSgroupEnd)
        Sets whether the checker search for S-group end explicit hydrogens
        Parameters:
        searchSgroupEnd - whether the checker search for S-group end explicit hydrogens
      • setSearchSgroup

        public void setSearchSgroup​(boolean searchSgroup)
        Sets whether the checker search for S-group explicit hydrogens
        Parameters:
        searchSgroup - whether the checker search for S-group explicit hydrogens
      • setSearchValenceError

        public void setSearchValenceError​(boolean searchValenceError)
        Sets whether the checker search for valence errored explicit hydrogens
        Parameters:
        searchValenceError - whether the checker search for valence errored explicit hydrogens
      • setSearchBridgehead

        public void setSearchBridgehead​(boolean searchBridgehead)
        Sets whether the checker search for bridgehead explicit hydrogens
        Parameters:
        searchBridgehead - whether the checker search for bridgehead explicit hydrogens