chemaxon.sss
Interface SearchConstants

All Known Implementing Classes:

HitDisplayTool, JChemSearch, JChemSearchOptions, MatchCountOptions, MolSearchOptions, Search, SearchOptions

public interface SearchConstants

Constants for structure searching

Author:

Ferenc Csizmadia, Szabolcs Csepregi

Field Summary

static int	ABS_STEREO_ALWAYS_ON Option for absolute stereo matching.
static int	ABS_STEREO_CHIRAL_FLAG Option for absolute stereo matching.
static int	ABS_STEREO_TABLE_OPTION Option for absolute stereo matching.
static int	CHARGE_MATCHING_DEFAULT Option value constant for default charge searching (charged query matches only charged target, noncharged query matches all).
static int	CHARGE_MATCHING_EXACT Option value constant for exact charge searching (charged query matches only charged target, noncharged query only matches noncharged).
static int	CHARGE_MATCHING_IGNORE Option value constant for ignore charge searching (charge information is ignored during searching).
static float	DEFAULT_DISSIMILARITY_THRESHOLD Default threshold value for similarity search.
static float	DEFAULT_SIMILARITY_THRESHOLD Deprecated. use DEFAULT_DISSIMILARITY_THRESHOLD instead
static int	DISSIMILARITY Deprecated. use SIMILARITY instead
static int	EXACT Exact search.
static int	EXACT_FRAGMENT Exact fragment search.
static int	EXACT_FRAGMENT_OFF Deprecated. since 5.0 Use SearchOptions.setExactFragment(boolean) instead.
static int	EXACT_FRAGMENT_ON Deprecated. since 5.0 Use SearchOptions.setExactFragment(boolean) instead.
static int	HCOUNT_MATCHING_AUTO Default option for H count matching (setHCountMatching).
static int	HCOUNT_MATCHING_EQUAL Option for H count matching.
static int	HCOUNT_MATCHING_GREATER_OR_EQUAL Option for H count matching.
static int	IMPLICIT_H_MATCHING_DEFAULT Option value constant for default mode: the matching mode will depend on the circumstances of the search. // * @see #OPTION_IMPLICIT_H_MATCHING
static int	IMPLICIT_H_MATCHING_DISABLED Option value constant for indicate matching between explicit hydrogens only. // * @see #OPTION_IMPLICIT_H_MATCHING
static int	IMPLICIT_H_MATCHING_ENABLED Option value constant for indicate matching between implicit and explicit hydrogens. // * @see #OPTION_IMPLICIT_H_MATCHING
static int	ISOTOPE_MATCHING_DEFAULT Option value constant for default isotope searching (isotope query matches only isotope target, nonisotope query matches all).
static int	ISOTOPE_MATCHING_EXACT Option value constant for exact isotope searching (isotope query matches only isotope target, nonisotope query only matches nonisotope).
static int	ISOTOPE_MATCHING_IGNORE Option value constant for ignore isotope searching (isotope information is ignored during searching).
static int	KEEP_QUERY_ORDER Deprecated. since 5.0 Use SearchOptions.setKeepQueryOrder(boolean) instead.
static int	MARKUSH_AROM_FINAL_CHECK Option value constant to consider Markush aromatization information (ambiguous aromatic rings) during Markush search and check the hit afterwards (default).
static int	MARKUSH_AROM_NO_FINAL_CHECK Option value constant to consider Markush aromatization information during Markush search but do not check the hit afterwards.
static int	MARKUSH_AROM_OFF Option value constant to not consider Markush aromatization information.
static int	MARKUSH_DISABLED Deprecated. since 5.0 Use MolSearchOptions.setMarkushEnabled(boolean) instead.
static int	MARKUSH_ENABLED Deprecated. since 5.0 Use MolSearchOptions.setMarkushEnabled(boolean) instead.
static int	MARKUSH_HIT_ORIGINAL Deprecated. since 5.0 Use MolSearchOptions.setMarkushHitSupergraph(boolean)
static int	MARKUSH_HIT_SUPERGRAPH Deprecated. since 5.0 Use MolSearchOptions.setMarkushHitSupergraph(boolean)
static int	MATCH_COUNT_BETWEEN
static int	MATCH_COUNT_RELATION
static int	MIX_SGROUP_MATCHING_OFF Deprecated. since 5.0 Use SearchOptions.setMixSgroupMatching(boolean) instead.
static int	MIX_SGROUP_MATCHING_ON Deprecated. since 5.0 Use SearchOptions.setMixSgroupMatching(boolean) instead.
static int	NO_ABAS Substructure search that applies only screening.
static int	NO_SCREEN Substructure search that applies only atom-by-atom search.
static int	OPTION_CHARGE_MATCHING Deprecated. since 5.0 Use SearchOptions.setChargeMatching(int) instead.
static int	OPTION_EXACT_FRAGMENT Deprecated. since 5.0 Use SearchOptions.setExactFragment(boolean) instead.
static int	OPTION_ISOTOPE_MATCHING Deprecated. since 5.0 Use SearchOptions.setIsotopeMatching(int) instead.
static int	OPTION_KEEP_QUERY_ORDER Deprecated. since 5.0 Use SearchOptions.setKeepQueryOrder(boolean) instead.
static int	OPTION_MARKUSH_AROM Deprecated. since 5.0 Use MolSearchOptions.setMarkushArom(int) instead.
static int	OPTION_MARKUSH_ENABLED Deprecated. since 5.0 Use MolSearchOptions.setMarkushEnabled(boolean) instead.
static int	OPTION_MARKUSH_HIT Deprecated. since 5.0 Use MolSearchOptions.setMarkushHitSupergraph(boolean)
static int	OPTION_MIX_SGROUP_MATCHING Deprecated. since 5.0 Use SearchOptions.setMixSgroupMatching(boolean) instead.
static int	OPTION_RADICAL_MATCHING Deprecated. since 5.0 Use SearchOptions.setRadicalMatching(int) instead.
static int	OPTION_STEREO_MODEL Deprecated. since 5.0 Use SearchOptions.setStereoModel(int) instead.
static int	OPTION_TAUTOMER_SEARCH Deprecated. since 5.0 Use SearchOptions.setTautomerSearch(boolean) instead.
static int	OPTION_VAGUE_BOND Deprecated. since 5.0
static int	OPTION_VALENCE_MATCHING Deprecated. since 5.0 Use SearchOptions.setValenceMatching(boolean) instead.
static int	PERFECT Perfect search.
static int	R_NODE_PLACEHOLDER Dummy hit index for R-nodes in case of R-group search
static int	RADICAL_MATCHING_DEFAULT Option value constant for default radical searching (radical query matches only radical target, nonradical query matches all).
static int	RADICAL_MATCHING_EXACT Option value constant for exact radical searching (radical query matches only radical target, nonradical query only matches nonradical).
static int	RADICAL_MATCHING_IGNORE Option value constant for ignore radical searching (radical information is ignored during searching).
static int	REARRANGE_QUERY Deprecated. since 5.0 Use SearchOptions.setKeepQueryOrder(boolean) instead.
static int	REGULAR_SEARCH Deprecated. use SUBSTRUCTURE instead
static java.lang.String[]	SEARCH_MODE_NAMES The names of the search modes.
static int	SEARCH_OPTIONS_LENGTH Number of search options stored in Search.options[] Has package visibility!
static int	SIMILARITY Dissimilarity search.
static int	STEREO_MODEL_COMPREHENSIVE Option value constant to use comprehensive stereo model, which combines the advantages of local and global stereo models.
static int	STEREO_MODEL_DEFAULT Currently this is STEREO_MODEL_LOCAL, but may change in the future.
static int	STEREO_MODEL_GLOBAL Option value constant to use global stereo information (global parity, global double bond stereo configuration, etc).
static int	STEREO_MODEL_LOCAL Option value constant to use local stereo information only (local parity, local double bond stereo configuration, etc).
static int	SUBSTRUCTURE Substructure search that applies both screening and atom-by-atom search.
static int	SUPERSTRUCTURE Superstructure search (Value=6)
static int	TAUTOMER_SEARCH_OFF Deprecated. since 5.0 Use SearchOptions.setTautomerSearch(boolean) instead.
static int	TAUTOMER_SEARCH_ON Deprecated. since 5.0 Use SearchOptions.setTautomerSearch(boolean) instead.
static int	VAGUE_BOND_DEFAULT Option value constant for the default vague bond level (level 1).
static int	VAGUE_BOND_LEVEL1 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.
static 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.
static 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.
static 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.
static int	VAGUE_BOND_OFF Option value constant to disable vague bond matching.
static int	VALENCE_MATCHING_IGNORE Deprecated. since 5.0 Use SearchOptions.setValenceMatching(boolean) instead.
static int	VALENCE_MATCHING_ON Deprecated. since 5.0 Use SearchOptions.setValenceMatching(boolean) instead.

Field Detail

NO_SCREEN

public static final int NO_SCREEN

Substructure search that applies only atom-by-atom search. (Value=0)

See Also:

Constant Field Values

NO_ABAS

public static final int NO_ABAS

Substructure search that applies only screening. (Value=1)

See Also:

Constant Field Values

SUBSTRUCTURE

public static final int SUBSTRUCTURE

Substructure search that applies both screening and atom-by-atom search. (Value=2)

See Also:

Constant Field Values

REGULAR_SEARCH

public static final int REGULAR_SEARCH

Deprecated. use SUBSTRUCTURE instead

Substructure search that applies both screening and atom-by-atom search. (Value=2)

See Also:

Constant Field Values

DISSIMILARITY

public static final int DISSIMILARITY

Deprecated. use SIMILARITY instead

Similarity search. (Value=3)

See Also:

Constant Field Values

SIMILARITY

public static final int SIMILARITY

Dissimilarity search. (Value=3)

See Also:

Constant Field Values

EXACT

public static final int EXACT

Exact search. Query and target must have the same heavy atom network for matching. (Value=4)

See Also:

Constant Field Values

PERFECT

public static final int PERFECT

Perfect search. Used for deciding absolute equality of molecular features (eg duplicate check before database insert). 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.

See Also:

Constant Field Values

SUPERSTRUCTURE

public static final int SUPERSTRUCTURE

Superstructure search (Value=6)

Since:

JChem 3.0

See Also:

Constant Field Values

EXACT_FRAGMENT

public static final int EXACT_FRAGMENT

Exact fragment search. Query must be EXACT matching to a target fragment. (Value=7)

Since:

JChem 3.1.2

See Also:

Constant Field Values

SEARCH_MODE_NAMES

public static final java.lang.String[] SEARCH_MODE_NAMES

The names of the search modes.

Since:

JChem 3.0

DEFAULT_SIMILARITY_THRESHOLD

public static final float DEFAULT_SIMILARITY_THRESHOLD

Deprecated. use DEFAULT_DISSIMILARITY_THRESHOLD instead

Default threshold value for similarity search. (Value=0.7)

See Also:

Constant Field Values

DEFAULT_DISSIMILARITY_THRESHOLD

public static final float DEFAULT_DISSIMILARITY_THRESHOLD

Default threshold value for similarity search. (Value=0.3)

See Also:

Constant Field Values

HCOUNT_MATCHING_AUTO

public 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

public 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

public 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

public 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

public 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

public static final int ABS_STEREO_ALWAYS_ON

Option for absolute stereo matching. Always treats chiral centers as abslute configuration.

See Also:

Constant Field Values

SEARCH_OPTIONS_LENGTH

public static final int SEARCH_OPTIONS_LENGTH

Number of search options stored in Search.options[] Has package visibility!

See Also:

Constant Field Values

OPTION_KEEP_QUERY_ORDER

public static final int OPTION_KEEP_QUERY_ORDER

Deprecated. since 5.0
Use SearchOptions.setKeepQueryOrder(boolean) instead.

Option constant for search methods to suppress query atom rearrangement. Default is REARRANGE_QUERY.

See Also:

Search.setOption(int, int), REARRANGE_QUERY, KEEP_QUERY_ORDER, Constant Field Values

REARRANGE_QUERY

public static final int REARRANGE_QUERY

Deprecated. since 5.0
Use SearchOptions.setKeepQueryOrder(boolean) instead.

Option value constant for OPTION_KEEP_QUERY_ORDER for query atom rearrangement. Instructs search to rearrange query atoms for better search performance. (Default.)

See Also:

Search.setOption(int, int), OPTION_KEEP_QUERY_ORDER, KEEP_QUERY_ORDER, Constant Field Values

KEEP_QUERY_ORDER

public static final int KEEP_QUERY_ORDER

Deprecated. since 5.0
Use SearchOptions.setKeepQueryOrder(boolean) instead.

Option value constant for OPTION_KEEP_QUERY_ORDER for suppressing query atom rearrangement. Instructs search not to rearrange query atoms.

See Also:

Search.setOption(int, int), OPTION_KEEP_QUERY_ORDER, KEEP_QUERY_ORDER, Constant Field Values

OPTION_EXACT_FRAGMENT

public static final int OPTION_EXACT_FRAGMENT

Deprecated. since 5.0
Use SearchOptions.setExactFragment(boolean) instead.

Option constant for search classes to express that the query should only match to exact fragments of the target. (No heavy atoms outside the match and each query fragment corresponds to a target fragment.)

Since:

JChem 3.1.2

See Also:

Search.setOption(int, int), EXACT_FRAGMENT, EXACT, Constant Field Values

EXACT_FRAGMENT_OFF

public static final int EXACT_FRAGMENT_OFF

Deprecated. since 5.0
Use SearchOptions.setExactFragment(boolean) instead.

Option value constant for suppressing exact fragment search.

Since:

JChem 3.1.2

See Also:

OPTION_EXACT_FRAGMENT, Constant Field Values

EXACT_FRAGMENT_ON

public static final int EXACT_FRAGMENT_ON

Deprecated. since 5.0
Use SearchOptions.setExactFragment(boolean) instead.

Option value constant for exact fragment search.

Since:

JChem 3.1.2

See Also:

OPTION_EXACT_FRAGMENT, Constant Field Values

OPTION_MARKUSH_HIT

public static final int OPTION_MARKUSH_HIT

Deprecated. since 5.0
Use MolSearchOptions.setMarkushHitSupergraph(boolean)

Option constant for search classes to set the hit index model of Markush targets. By default, findFirst(), findNext() and findAll() methods return indexes for the original Markush diagram (MARKUSH_HIT_ORIGINAL). It can also be set to return indices for the supergraph representation (MARKUSH_HIT_SUPERGRAPH).

Since:

JChem 3.2

See Also:

Search.setOption(int, int), MARKUSH_HIT_ORIGINAL, MARKUSH_HIT_SUPERGRAPH, Constant Field Values

MARKUSH_HIT_ORIGINAL

public static final int MARKUSH_HIT_ORIGINAL

Deprecated. since 5.0
Use MolSearchOptions.setMarkushHitSupergraph(boolean)

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:

OPTION_MARKUSH_HIT, Constant Field Values

MARKUSH_HIT_SUPERGRAPH

public static final int MARKUSH_HIT_SUPERGRAPH

Deprecated. since 5.0
Use MolSearchOptions.setMarkushHitSupergraph(boolean)

Option value constant for returning hit indices of the supergraph representation of a Markush target.

Since:

JChem 3.2

See Also:

OPTION_MARKUSH_HIT, Constant Field Values

OPTION_TAUTOMER_SEARCH

public static final int OPTION_TAUTOMER_SEARCH

Deprecated. since 5.0
Use SearchOptions.setTautomerSearch(boolean) instead.

Option constant for tautomer search. It should be set to the constants below. By default, it is switched off.

Since:

JChem 3.2

See Also:

TAUTOMER_SEARCH_OFF, TAUTOMER_SEARCH_ON, Search.setOption(int, int), Constant Field Values

TAUTOMER_SEARCH_OFF

public static final int TAUTOMER_SEARCH_OFF

Deprecated. since 5.0
Use SearchOptions.setTautomerSearch(boolean) instead.

Option value constant for switching tautomer searching off. This is the default tautomer search option.

Since:

JChem 3.2

See Also:

OPTION_TAUTOMER_SEARCH, Constant Field Values

TAUTOMER_SEARCH_ON

public static final int TAUTOMER_SEARCH_ON

Deprecated. since 5.0
Use SearchOptions.setTautomerSearch(boolean) instead.

Option value constant for switching tautomer searching on.

Since:

JChem 3.2

See Also:

OPTION_TAUTOMER_SEARCH, Constant Field Values

OPTION_ISOTOPE_MATCHING

public static final int OPTION_ISOTOPE_MATCHING

Deprecated. since 5.0
Use SearchOptions.setIsotopeMatching(int) instead.

Option constant for isotope search. It should be set to the constants below. By default, it is ISOTOPE_MATCHING_DEFAULT.

Since:

JChem 3.2

See Also:

ISOTOPE_MATCHING_DEFAULT, ISOTOPE_MATCHING_EXACT, ISOTOPE_MATCHING_IGNORE, Search.setOption(int, int), Constant Field Values

ISOTOPE_MATCHING_DEFAULT

public 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:

OPTION_ISOTOPE_MATCHING, Constant Field Values

ISOTOPE_MATCHING_EXACT

public 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:

OPTION_ISOTOPE_MATCHING, Constant Field Values

ISOTOPE_MATCHING_IGNORE

public 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:

OPTION_ISOTOPE_MATCHING, Constant Field Values

OPTION_CHARGE_MATCHING

public static final int OPTION_CHARGE_MATCHING

Deprecated. since 5.0
Use SearchOptions.setChargeMatching(int) instead.

Option constant for charge search. It should be set to the constants below. By default, it is CHARGE_MATCHING_DEFAULT.

Since:

JChem 3.2

See Also:

CHARGE_MATCHING_DEFAULT, CHARGE_MATCHING_EXACT, CHARGE_MATCHING_IGNORE, Search.setOption(int, int), Constant Field Values

CHARGE_MATCHING_DEFAULT

public 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:

OPTION_CHARGE_MATCHING, Constant Field Values

CHARGE_MATCHING_EXACT

public 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:

OPTION_CHARGE_MATCHING, Constant Field Values

CHARGE_MATCHING_IGNORE

public static final int CHARGE_MATCHING_IGNORE

Option value constant for ignore charge searching (charge information is ignored during searching).

Since:

JChem 3.2

See Also:

OPTION_CHARGE_MATCHING, Constant Field Values

OPTION_VALENCE_MATCHING

public static final int OPTION_VALENCE_MATCHING

Deprecated. since 5.0
Use SearchOptions.setValenceMatching(boolean) instead.

Option constant for valence search. It should be set to the constants below. By default, it is VALENCE_MATCHING_ON.

Since:

JChem 3.2

See Also:

VALENCE_MATCHING_ON, VALENCE_MATCHING_IGNORE, Search.setOption(int, int), Constant Field Values

VALENCE_MATCHING_ON

public static final int VALENCE_MATCHING_ON

Deprecated. since 5.0
Use SearchOptions.setValenceMatching(boolean) instead.

Option value constant for default valence searching (Valence is checked).

Since:

JChem 3.2

See Also:

OPTION_VALENCE_MATCHING, Constant Field Values

VALENCE_MATCHING_IGNORE

public static final int VALENCE_MATCHING_IGNORE

Deprecated. since 5.0
Use SearchOptions.setValenceMatching(boolean) instead.

Option value constant for ignore valence searching (valence information is ignored during searching).

Since:

JChem 3.2

See Also:

OPTION_VALENCE_MATCHING, Constant Field Values

OPTION_RADICAL_MATCHING

public static final int OPTION_RADICAL_MATCHING

Deprecated. since 5.0
Use SearchOptions.setRadicalMatching(int) instead.

Option constant for radical search. It should be set to the constants below. By default, it is RADICAL_MATCHING_DEFAULT.

Since:

JChem 3.2

See Also:

RADICAL_MATCHING_DEFAULT, RADICAL_MATCHING_EXACT, RADICAL_MATCHING_IGNORE, Search.setOption(int, int), Constant Field Values

RADICAL_MATCHING_DEFAULT

public 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:

OPTION_RADICAL_MATCHING, Constant Field Values

RADICAL_MATCHING_EXACT

public 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:

OPTION_RADICAL_MATCHING, Constant Field Values

RADICAL_MATCHING_IGNORE

public 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:

OPTION_RADICAL_MATCHING, Constant Field Values

OPTION_MARKUSH_ENABLED

public static final int OPTION_MARKUSH_ENABLED

Deprecated. since 5.0
Use MolSearchOptions.setMarkushEnabled(boolean) instead.

Option constant for enabling/disabling markush search. It should be set to the constants below. By default, it is MARKUSH_DISABLED.

Since:

JChem 3.2

See Also:

MARKUSH_ENABLED, MARKUSH_DISABLED, Search.setOption(int, int), Constant Field Values

MARKUSH_ENABLED

public static final int MARKUSH_ENABLED

Deprecated. since 5.0
Use MolSearchOptions.setMarkushEnabled(boolean) instead.

Option value constant to enable Markush searching (targets with Markush features are treated as Markush libraries).

Since:

JChem 3.2

See Also:

OPTION_MARKUSH_ENABLED, Constant Field Values

MARKUSH_DISABLED

public static final int MARKUSH_DISABLED

Deprecated. since 5.0
Use MolSearchOptions.setMarkushEnabled(boolean) instead.

Option value constant to disable Markush targets (targets with Markush features are treated as strange molecules :-) or queries, but NOT as Markush libraries). This is the default setting.

Since:

JChem 3.2

See Also:

OPTION_MARKUSH_ENABLED, Constant Field Values

OPTION_VAGUE_BOND

public static final int OPTION_VAGUE_BOND

Deprecated. since 5.0

Option constant for more loose handling of bond types. It should be set to the constants below. By default, it is VAGUE_BOND_LEVEL1.

Since:

JChem 3.2
Use SearchOptions.setVagueBondLevel(int) instead.

See Also:

VAGUE_BOND_OFF, VAGUE_BOND_LEVEL1, VAGUE_BOND_LEVEL2, VAGUE_BOND_LEVEL3, VAGUE_BOND_LEVEL4, VAGUE_BOND_DEFAULT, Search.setOption(int, int), Constant Field Values

VAGUE_BOND_OFF

public static final int VAGUE_BOND_OFF

Option value constant to disable vague bond matching.

Since:

JChem 3.2

See Also:

OPTION_VAGUE_BOND, Constant Field Values

VAGUE_BOND_LEVEL1

public static final int VAGUE_BOND_LEVEL1

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. (default)

Since:

JChem 3.2

See Also:

OPTION_VAGUE_BOND, Constant Field Values

VAGUE_BOND_DEFAULT

public static final int VAGUE_BOND_DEFAULT

Option value constant for the default vague bond level (level 1).

Since:

JChem 3.2

See Also:

OPTION_VAGUE_BOND, Constant Field Values

VAGUE_BOND_LEVEL2

public 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:

OPTION_VAGUE_BOND, Constant Field Values

VAGUE_BOND_LEVEL3

public 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:

OPTION_VAGUE_BOND, Constant Field Values

VAGUE_BOND_LEVEL4

public 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:

OPTION_VAGUE_BOND, Constant Field Values

OPTION_MARKUSH_AROM

public static final int OPTION_MARKUSH_AROM

Deprecated. since 5.0
Use MolSearchOptions.setMarkushArom(int) instead.

Option constant for handling Markush aromatization information (ambiguous aromatic rings) during Markush search. By default, it is MARKUSH_AROM_FINAL_CHECK.

Since:

JChem 3.2

See Also:

MARKUSH_AROM_FINAL_CHECK, MARKUSH_AROM_NO_FINAL_CHECK, MARKUSH_AROM_OFF, Search.setOption(int, int), Constant Field Values

MARKUSH_AROM_FINAL_CHECK

public static final int MARKUSH_AROM_FINAL_CHECK

Option value constant to consider Markush aromatization information (ambiguous aromatic rings) during Markush search and check the hit afterwards (default).

Since:

JChem 3.2

See Also:

OPTION_MARKUSH_AROM, Constant Field Values

MARKUSH_AROM_NO_FINAL_CHECK

public static final int MARKUSH_AROM_NO_FINAL_CHECK

Option value constant to consider Markush aromatization information during Markush search but do not check the hit afterwards.

Since:

JChem 3.2

See Also:

OPTION_MARKUSH_AROM, Constant Field Values

MARKUSH_AROM_OFF

public static final int MARKUSH_AROM_OFF

Option value constant to not consider Markush aromatization information.

Since:

JChem 3.2

See Also:

OPTION_MARKUSH_AROM, Constant Field Values

OPTION_MIX_SGROUP_MATCHING

public static final int OPTION_MIX_SGROUP_MATCHING

Deprecated. since 5.0
Use SearchOptions.setMixSgroupMatching(boolean) instead.

Option constant for handling COM, MIX and FOR sgroups during matching. By default, it is on.

Since:

JChem 3.2

See Also:

MIX_SGROUP_MATCHING_ON, MIX_SGROUP_MATCHING_OFF, Search.setOption(int, int), Constant Field Values

MIX_SGROUP_MATCHING_ON

public static final int MIX_SGROUP_MATCHING_ON

Deprecated. since 5.0
Use SearchOptions.setMixSgroupMatching(boolean) instead.

Option value constant to consider COM, MIX and FOR sgroups during matching. (default).

Since:

JChem 3.2

See Also:

OPTION_MIX_SGROUP_MATCHING, Constant Field Values

MIX_SGROUP_MATCHING_OFF

public static final int MIX_SGROUP_MATCHING_OFF

Deprecated. since 5.0
Use SearchOptions.setMixSgroupMatching(boolean) instead.

Option value constant to ignore COM, MIX and FOR sgroups during matching.

Since:

JChem 3.2

See Also:

OPTION_MIX_SGROUP_MATCHING, Constant Field Values

OPTION_STEREO_MODEL

public static final int OPTION_STEREO_MODEL

Deprecated. since 5.0
Use SearchOptions.setStereoModel(int) instead.

Option constant for the used stereo model. Default is STEREO_MODEL_LOCAL, but it may change in the future.

Since:

JChem 3.2.3

See Also:

STEREO_MODEL_LOCAL, STEREO_MODEL_COMPREHENSIVE, STEREO_MODEL_GLOBAL, Search.setOption(int, int), Constant Field Values

STEREO_MODEL_DEFAULT

public static final int STEREO_MODEL_DEFAULT

Currently this is STEREO_MODEL_LOCAL, but may change in the future.

Since:

JChem 3.2.3

See Also:

OPTION_STEREO_MODEL, STEREO_MODEL_LOCAL, Constant Field Values

STEREO_MODEL_LOCAL

public 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[C@](C)(C)C does not match CC(C)(C)C.)

Since:

JChem 3.2.3

See Also:

OPTION_STEREO_MODEL, Constant Field Values

STEREO_MODEL_COMPREHENSIVE

public 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[C@](C)(C)C matches both CC(C)(C)C , C[C@@](C)(C)C and CCC[C@@](C)(CC)C(C)C.

Since:

JChem 3.2.3

See Also:

OPTION_STEREO_MODEL, Constant Field Values

STEREO_MODEL_GLOBAL

public 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 Perfect, exact and exact 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[C@](C)(C)C matches CC(C)(C)C.)

Since:

JChem 3.2.3

See Also:

OPTION_STEREO_MODEL, Constant Field Values

IMPLICIT_H_MATCHING_DEFAULT

public static final int IMPLICIT_H_MATCHING_DEFAULT

Option value constant for default mode: the matching mode will depend on the circumstances of the search. // * @see #OPTION_IMPLICIT_H_MATCHING

Since:

JChem 5.0

See Also:

IMPLICIT_H_MATCHING_ENABLED, IMPLICIT_H_MATCHING_DISABLED, Constant Field Values

IMPLICIT_H_MATCHING_ENABLED

public static final int IMPLICIT_H_MATCHING_ENABLED

Option value constant for indicate matching between implicit and explicit hydrogens. // * @see #OPTION_IMPLICIT_H_MATCHING

Since:

JChem 5.0

See Also:

IMPLICIT_H_MATCHING_DEFAULT, IMPLICIT_H_MATCHING_DISABLED, Constant Field Values

IMPLICIT_H_MATCHING_DISABLED

public static final int IMPLICIT_H_MATCHING_DISABLED

Option value constant for indicate matching between explicit hydrogens only. // * @see #OPTION_IMPLICIT_H_MATCHING

Since:

JChem 5.0

See Also:

IMPLICIT_H_MATCHING_DEFAULT, IMPLICIT_H_MATCHING_ENABLED, Constant Field Values

R_NODE_PLACEHOLDER

public static final int R_NODE_PLACEHOLDER

Dummy hit index for R-nodes in case of R-group search

See Also:

Constant Field Values

MATCH_COUNT_BETWEEN

public static final int MATCH_COUNT_BETWEEN

See Also:

Constant Field Values

MATCH_COUNT_RELATION

public static final int MATCH_COUNT_RELATION

See Also:

Constant Field Values