Package chemaxon.sss

Interface SearchConstants

    • Field Detail

      • NO_SCREEN

        static final int NO_SCREEN
        Substructure search that applies only atom-by-atom search. (Value=0)
        See Also:
        Constant Field Values
      • NO_ABAS

        static final int NO_ABAS
        Substructure search that applies only screening. (Value=1)
        See Also:
        Constant Field Values
      • FULL

        static final int FULL
        Full structure search. (Prior to version 5.2 called EXACT.) Query and target must have the same heavy atom (non-H) network for matching. All other properties are otherwise evaluated the same way as substructure search. Please note that this search type is not suitable for equality check. For that, please use DUPLICATE search type. (Value=4)
        Since:
        JChem 5.2
        See Also:
        DUPLICATE, SUBSTRUCTURE, JChem chemical database concepts, Constant Field Values
      • DUPLICATE

        static final int DUPLICATE
        Duplicate search (formerly called perfect). Used for deciding absolute equality of molecular features (eg duplicate check before database insert). Equality is always subject to standardization in the database. Query features are not evaluated. (Value=5) For this search mode there is no search per minute license limitation in JChemBase, these searches are not counted.
        Since:
        JChem 5.2
        See Also:
        JChem chemical database concepts, Constant Field Values
      • STEREO_SPECIFIC

        static final int STEREO_SPECIFIC
        Stereo information is considered during searching.
        See Also:
        Constant Field Values
      • STEREO_IGNORE

        static final int STEREO_IGNORE
        Stereo information is not considered during searching.
        See Also:
        Constant Field Values
      • STEREO_EXACT

        static final int STEREO_EXACT
        Equality is needed in stereochemistry. ("All stereo info is exactly the same.") It mainly has an effect when the query has no stereo information: it only matches non-stereo target. Similarly, a query with a wiggly tetrahedral center will only match wiggly tetrahedral center, and not specific R and S configurations. If STEREO_SPECIFIC is set, non-stereo query matches both nonstereo and stereo target.
        See Also:
        Constant Field Values
      • STEREO_DIASTEREOMER

        static final int STEREO_DIASTEREOMER
        The diastereomers targets of a given query structure are also matched. This means that it is only required that if a query atom has stereo information, the target atom should have as well but the two configurations are treated the same.
        See Also:
        Constant Field Values
      • STEREO_ENANTIOMER

        static final int STEREO_ENANTIOMER
        The enantiomer targets of a given query structure are also matched.
        See Also:
        Constant Field Values
      • SEARCH_TYPE_NAMES

        static final String[] SEARCH_TYPE_NAMES
        The names of the search types.
        Since:
        JChem 5.12
      • SEARCH_MODE_NAMES

        @Deprecated
        static final String[] SEARCH_MODE_NAMES
        Deprecated.
        As of JChem 5.12, replaced by SEARCH_TYPE_NAMES.
        The names of the search types.
        Since:
        JChem 3.0
      • DEFAULT_DISSIMILARITY_THRESHOLD

        static final float DEFAULT_DISSIMILARITY_THRESHOLD
        Default threshold value for similarity search. (Value=0.3)
        See Also:
        Constant Field Values
      • DISSIMILARITY_PROPERTY_NAME

        static final String DISSIMILARITY_PROPERTY_NAME
        Name of the mrv/sdf property which stores the dissimilarity values.
        See Also:
        Constant Field Values
      • HCOUNT_MATCHING_AUTO

        static final int HCOUNT_MATCHING_AUTO
        Default option for H count matching (setHCountMatching). The search tries to find out from the source of the query structure which H count matching option to use. (HCOUNT_MATCHING_EQUAL for smiles and smarts, and HCOUNT_MATCHING_GREATER_OR_EQUAL for mdl molfiles.)
        See Also:
        HCOUNT_MATCHING_EQUAL, HCOUNT_MATCHING_GREATER_OR_EQUAL, Constant Field Values
      • HCOUNT_MATCHING_EQUAL

        static final int HCOUNT_MATCHING_EQUAL
        Option for H count matching. Means that a query atom with H count should only match a target atom with hydrogens (implicit or explicit) equal to the H count. This is the Daylight(smiles, smarts) behaviour.
        See Also:
        Constant Field Values
      • HCOUNT_MATCHING_GREATER_OR_EQUAL

        static final int HCOUNT_MATCHING_GREATER_OR_EQUAL
        Option for H count matching. Means that a query atom with H count should only match a target atom with hydrogens (implicit or explicit) equal to or greater than the H count. One exception is H count = 0, which means no Hydrogens extra to those explicitly drawn. This is the MDL(sd, molfile) behaviour.
        See Also:
        Constant Field Values
      • ABS_STEREO_TABLE_OPTION

        static final int ABS_STEREO_TABLE_OPTION
        Option for absolute stereo matching. Gets setting from property table.
        See Also:
        Constant Field Values
      • ABS_STEREO_CHIRAL_FLAG

        static final int ABS_STEREO_CHIRAL_FLAG
        Option for absolute stereo matching. Chiral flag in molecule determines absolute configuration.
        See Also:
        Constant Field Values
      • ABS_STEREO_ALWAYS_ON

        static final int ABS_STEREO_ALWAYS_ON
        Option for absolute stereo matching. Always treats chiral centers as abslute configuration.
        See Also:
        Constant Field Values
      • MARKUSH_HIT_ORIGINAL

        static final int MARKUSH_HIT_ORIGINAL
        Option value constant for returning hit indices of the original Markush target. (Default.) For RgMolecule targets, the indices correspond to the graph union.
        Since:
        JChem 3.2
        See Also:
        MARKUSH_HIT_INNER, Constant Field Values
      • MARKUSH_HIT_INNER

        static final int MARKUSH_HIT_INNER
        Option value constant for returning hit indices of the inner, compiled representation of a Markush target.
        Since:
        JChem 3.2
        See Also:
        MARKUSH_HIT_ORIGINAL, Constant Field Values
      • ISOTOPE_MATCHING_DEFAULT

        static final int ISOTOPE_MATCHING_DEFAULT
        Option value constant for default isotope searching (isotope query matches only isotope target, nonisotope query matches all).
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • ISOTOPE_MATCHING_EXACT

        static final int ISOTOPE_MATCHING_EXACT
        Option value constant for exact isotope searching (isotope query matches only isotope target, nonisotope query only matches nonisotope).
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • ISOTOPE_MATCHING_IGNORE

        static final int ISOTOPE_MATCHING_IGNORE
        Option value constant for ignore isotope searching (isotope information is ignored during searching).
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • CHARGE_MATCHING_DEFAULT

        static final int CHARGE_MATCHING_DEFAULT
        Option value constant for default charge searching (charged query matches only charged target, noncharged query matches all).
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • CHARGE_MATCHING_EXACT

        static final int CHARGE_MATCHING_EXACT
        Option value constant for exact charge searching (charged query matches only charged target, noncharged query only matches noncharged).
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • CHARGE_MATCHING_IGNORE

        static final int CHARGE_MATCHING_IGNORE
        Option value constant for ignore charge searching (charge information is ignored during searching). As of JChem 5.3, this option forces IMPLICIT_H_MATCHING_IGNORE in case of duplicate search.
        Since:
        JChem 3.2
        See Also:
        IMPLICIT_H_MATCHING_IGNORE, Constant Field Values
      • RADICAL_MATCHING_DEFAULT

        static final int RADICAL_MATCHING_DEFAULT
        Option value constant for default radical searching (radical query matches only radical target, nonradical query matches all).
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • RADICAL_MATCHING_EXACT

        static final int RADICAL_MATCHING_EXACT
        Option value constant for exact radical searching (radical query matches only radical target, nonradical query only matches nonradical).
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • RADICAL_MATCHING_IGNORE

        static final int RADICAL_MATCHING_IGNORE
        Option value constant for ignore radical searching (radical information is ignored during searching).
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • VAGUE_BOND_OFF

        static final int VAGUE_BOND_OFF
        Option value constant to disable vague bond matching.
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • VAGUE_BOND_LEVEL1

        static final int VAGUE_BOND_LEVEL1
        Until 5.3 it was an option value constant to handle some ambiguous aromaticity, 5-membered Kekule representation queries. From 5.3 extends to 1-atom ligands of aromatic rings and 1 long connections between aromatic rings also (default from 5.3 to 15.9.14).
        Since:
        JChem 3.2
        See Also:
        VAGUE_BOND_LEVEL_HALF, Constant Field Values
      • VAGUE_BOND_LEVEL_HALF

        static final int VAGUE_BOND_LEVEL_HALF
        Option value constant to handle some ambiguous aromaticity, 5-membered Kekule representation queries, like *1C=CC=C1 [C,N,O]1C=CC=C1 C1C=CC=C1 S1C=CC=C1. This is the default value before 5.3 and after 15.9.14.
        Since:
        JChem 5.3
        See Also:
        VAGUE_BOND_LEVEL1, Constant Field Values
      • VAGUE_BOND_DEFAULT

        static final int VAGUE_BOND_DEFAULT
        Option value constant for vague bond level HALF.
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • VAGUE_BOND_LEVEL2

        static final int VAGUE_BOND_LEVEL2
        Option value constant to vague handling of aromaticity; In the query all single ring bonds are replaced by "single or aromatic" and all double ring bonds are replaced by "double or aromatic" prior to search. (Caution: Not very efficient during fingerprint screening!)
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • VAGUE_BOND_LEVEL3

        static final int VAGUE_BOND_LEVEL3
        Option value constant to vague handling of aromaticity; In the query all single bonds are replaced by "single or aromatic" and all double bonds are replaced by "double or aromatic" prior to search. (Caution: very inefficient during fingerprint screening!)
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • VAGUE_BOND_LEVEL4

        static final int VAGUE_BOND_LEVEL4
        Option value constant to vaguely handle bond types; All bond types are ignored (all bonds are replaced by "any" bonds prior to search. (Caution: very inefficient during fingerprint screening!)
        Since:
        JChem 3.2
        See Also:
        Constant Field Values
      • STEREO_MODEL_LOCAL

        static final int STEREO_MODEL_LOCAL
        Option value constant to use local stereo information only (local parity, local double bond stereo configuration, etc). This is useful for substructure search. When a symmetric atom/bond in the query is specified, this method only matches target atoms/bonds with specified stereochemistry. (For example, query C[[email protected]](C)(C)C does not match CC(C)(C)C.)
        Since:
        JChem 3.2.3
        See Also:
        Constant Field Values
      • STEREO_MODEL_COMPREHENSIVE

        static final int STEREO_MODEL_COMPREHENSIVE
        Option value constant to use comprehensive stereo model, which combines the advantages of local and global stereo models. This setting is suitable for all search types. In principle, it is similar to the local stereo model, except when the target is symmetrical. In the symmetrical target case the matching is accepted, regardless of stereo information. For example, substructure query C[[email protected]](C)(C)C matches both CC(C)(C)C , C[[email protected]@](C)(C)C and CCC[[email protected]@](C)(CC)C(C)C.
        Since:
        JChem 3.2.3
        See Also:
        Constant Field Values
      • STEREO_MODEL_GLOBAL

        static final int STEREO_MODEL_GLOBAL
        Option value constant to use global stereo information (global parity, global double bond stereo configuration, etc). This value is suitable for duplicate, full and full fragment searches, as in these cases the full stereospecific environment is always available for both the query and target structures. (Therefore a symmetrical atom/bond with stereo configuration may match to an unspecified strereo atom/bond. For example, C[[email protected]](C)(C)C matches CC(C)(C)C.)
        Since:
        JChem 3.2.3
        See Also:
        Constant Field Values
      • IMPLICIT_H_MATCHING_IGNORE

        static final int IMPLICIT_H_MATCHING_IGNORE
        Option value constant to indicate that hydrogens, either explicit or implicit, are ignored during searching. Hydrogens having special properties (radical, charge, isotope or more/less than one bond) are still considered.
        Option CHARGE_MATCHING_IGNORE forces IMPLICIT_H_MATCHING_IGNORE in case of duplicate search. In case of duplicate search against a query table in a database IMPLICIT_H_MATCHING_IGNORE is switched to IMPLICIT_H_MATCHING_DISABLED. Hydrogens receive the excluded atom hit index HIT_EXCLUDEDQ in this case.
        Since:
        JChem 5.3
        See Also:
        CHARGE_MATCHING_IGNORE, IMPLICIT_H_MATCHING_DEFAULT, IMPLICIT_H_MATCHING_ENABLED, IMPLICIT_H_MATCHING_DISABLED, Constant Field Values
      • HIT_ORDERING_UNDEF_R_MATCHING_GROUP_FIRST

        static final int HIT_ORDERING_UNDEF_R_MATCHING_GROUP_FIRST
        Option value constant. Hit ordering type for undefined R-atom matching. If this option is set then R-atom heavy group matches are given precedence in order of R-group ID.
        Since:
        JChem 5.4
        See Also:
        HIT_ORDERING_UNDEF_R_MATCHING_GROUP_FIRST, Constant Field Values
      • POSITION_ON_0TH_HEAVY_ATOM

        static final int POSITION_ON_0TH_HEAVY_ATOM
        Hit constant denoting hit position of a non-heavy atom (e.g. implicit H, lone pair, ...) on the atom by index 0.
        Since:
        JChem 5.11.4
        See Also:
        Constant Field Values
      • HIT_R

        static final int HIT_R
        Hit constant denoting R-node matches in case of R-group search.
        Since:
        JChem 5.3
        See Also:
        Constant Field Values
      • HIT_MULTICENTER

        static final int HIT_MULTICENTER
        Hit constant denoting multicenter atoms in query.
        Since:
        JChem 5.3
        See Also:
        Constant Field Values
      • HIT_UNMAPABLE

        static final int HIT_UNMAPABLE
        Hit constant denoting unmapable atoms in query (e.g. star atoms in polymerization).
        Since:
        JChem 5.3
        See Also:
        Constant Field Values
      • HIT_LP

        static final int HIT_LP
        Hit constant denoting isolated lone-pair match.
        Since:
        JChem 5.3
        See Also:
        Constant Field Values
      • HIT_R_EMPTY_MATCH

        static final int HIT_R_EMPTY_MATCH
        Hit constant denoting R-node empty match.
        Since:
        JChem 5.3
        See Also:
        Constant Field Values
      • HIT_NON_R

        static final int HIT_NON_R
        Dummy hit constant used temporarily in BackTrack for denoting a non-R-node match.
        Since:
        JChem 5.3
        See Also:
        Constant Field Values
      • HIT_EXCLUDEDQ

        static final int HIT_EXCLUDEDQ
        Hit constant denoting excluded query atom.
        • Excluded query atoms
        • Hydrogens receive this constant in case of ignoring hydrogens.
        Since:
        JChem 5.3
        See Also:
        Constant Field Values
      • ATTACHMENT_NONE

        static final int ATTACHMENT_NONE
        Constant for attachment point representation in ligands: none (no attachment point data).
        See Also:
        Constant Field Values
      • ATTACHMENT_POINT

        static final int ATTACHMENT_POINT
        Constant for attachment point representation in ligands: R-group attachment.
        See Also:
        Constant Field Values
      • ATTACHMENT_MAP

        static final int ATTACHMENT_MAP
        Constant for attachment point representation in ligands: sets attachment points by MolAtom.setAtomMap(int). Maps with R-group ID: 1 for R1, 2 for R2, ...
        See Also:
        Constant Field Values
      • ATTACHMENT_ATOM

        static final int ATTACHMENT_ATOM
        Constant for attachment point representation in ligands: sets attachment points by attaching an any-atom.
        See Also:
        Constant Field Values