set qh [query create “structure >= c1ncccc1”]

set n [molfile scan $fh $qh count]

query create

query create ?querystring?

Query(?querystring)?

Query.Create(?querystring?)

Create a new query object from a query expression entered as a string. It is possible to omit the query string or pass en empty string or Null . In that case, a query which always matches is created.

Example:

set qh [query create {and {E_NMOLECULES = 1} {structure >= c1ncccc1}}]

query delete

query delete all

query delete ?qhandlelist?...

q.delete()

Query.Delete(“all”)

Query.Delete(?qrefsequence/qref/qhandle?,...)

Delete query objects. The special parameter all may be used to delete all queries currently registered in the application. Alternatively, any number of lists of query handles may be specified for specific query deletions.

The command returns the number of deleted queries.

Example:

query delete $qhandle

query get

query get qhandle attribute

q.get(attribute)

q.attribute

q[attribute]

Get an attribute value of the query objects. Besides the settable attributes listed under query set , the following attributes are read-only:

• configuration
  A dictionary of the currently configured values for query properties, fields and table names.
• sql_query
  The query recoded as an SQL query on a simple table schema, with referenced table and column names as defined in the query object configuration.

query list

query list ?pattern?

Query.List(?pattern=?)

Return a list of the handles of all currently existing query objects in the application. If desired, the list can be filtered by a string pattern.

query print

query print qhandle

q.print()

Return the string representation of the query in native toolkit format.

query ref

Query.Ref(identifier)

Python only method to get a query reference from a handle or another identifier.

query set

query set qhandle ?attribute value?...

query set qhandle attributedict

q.set(attributedict)

q.set(attribute,value,...)

q.att = value

q[att] = value

Configure the query object. The following attributes can be set and also read via query get :

• atomtable
  Set the name of the atom table for translating the query into SQL .
• bondtable
  Set the name of the bond table for translating the query into SQL .
• ens_elementcount_field
  Set the name of the column with an array of element counts in the ensemble table for translating the query into SQL .
• ens_elementcount_property
  Set the property used to compute ensemble element counts for formula searching.
• ens_isotopehash_field
  The name of the column with isotope-aware ensemble hashes in the ensemble table for translating the query into SQL .
• ens_isotopehash_property
  The property used to compute isotope-aware ensemble hashes. This is by default inherited from the control variable cactvs(default_structure_isotope_hash_property) .
• ens_isotopestereohash_field
  Set the name of the column with isotope- and stereo-aware ensemble hashes in the reaction table for translating the query into SQL .
• ens_isotopestereohash_property
  The property used to compute isotope- and stereo-aware ensemble hashes. This is by default inherited from the control variable cactvs(default_structure_isotope_stereo_hash_property) .
• ens_similarityscreen_field
  The name of the column with the similarity screen bitvector.
• ens_similarityscreen_property
  The property used to compute the similarity screen bitvector. This is by default inherited from the control variable cactvs(default_similarity_property) .
• ens_simplehash_field
  The name of the column with simple ensemble hashes in the ensemble table for translating the query into SQL .
• ens_simplehash_property
  Set the property used to compute simple ensemble hashes. This is by default inherited from the control variable cactvs(default_structure_simple_hash_property) .
• ens_simpletautohash_field
  Set the name of the column with simple tautomer-tolerant ensemble hashes in the ensemble table for translating the query into SQL .
• ens_simpletautohash_property
  The property used to compute simple tautomer-tolerant ensemble hashes. This is by default inherited from the control variable cactvs(default_structure_tauto_hash_property) .
• ens_stereohash_field
  The name of the column with stereo-aware ensemble hashes in the ensemble table for translating the query into SQL .
• ens_stereohash_property
  Set the property used to compute stereo-aware ensemble hashes. This is by default inherited from the control variable cactvs(default_structure_stereo_hash_property) .
• ens_substructurescreen_field
  The name of the column with the substructure screen bitvector
• ens_substructurescreen_property
  The property used to compute the substructure screen bitvector. This is by default inherited from the control variable cactvs(default_substructure_screen_property) .
• ens_superstructurescreen_field
  The name of the column with the superstructure screen bitvector
• ens_superstructurescreen_property
  The property used to compute the superstructure screen bitvector. This is by default inherited from the control variable cactvs(default_superstructure_screen_property) .
• enstable
  The name of the base ensemble-level table for translating the query into SQL .
• fileassociation
  The handle or reference of an open structure or reaction data file. Some file formats contain metadata on the internal configuration of the files, which are then automatically used to configure the right properties and field names for standard structure and reaction queries on this file. Providing a file reference is not req uired, it can just make the query configuration set-up easier.
• flags
  A bit-ored combination of various flags. The currently supported flags are ignorethresholds and screeningonly.
• keycolumn
  The name of tghe SQL column which links ensembles and atom/bond tables.
• querystring
  The string form of the query. Setting this re-configures the query object to check a different match condition.
• reaction_isotopehash_field
  Set the name of the column with isotope-aware reaction hashes in the reaction table for translating the query into SQL .
• reaction_isotopehash_property
  Set the property used to compute isotope-aware reaction hashes. This is by default inherited from the control variable cactvs(default_reaction_isotope_hash_property) .
• reaction_isotopestereohash_field
  Set the name of the column with isotope- and stereo-aware reaction hashes in the reaction table for translating the query into SQL .
• reaction_isotopestereohash_property
  Set the property used to compute isotope- and stereo-aware reaction hashes. This is by default inherited from the control variable cactvs(default_reaction_isotope_stereo_hash_property) .
• reaction_screen_field
  The name of the column with the reaction screen bitvector
• reaction_screen_property
  The property used to compute the reaction screen bitvector. This is by default inherited from the control variable cactvs(default_reaction_screen_property) .
• reaction_simplehash_field
  Set the name of the column with simple reaction hashes in the reaction table for translating the query into SQL .
• reaction_simplehash_property
  The property used to compute simple reaction hashes. This is by default inherited from the control variable cactvs(default_reaction_simple_hash_property) .
• reaction_stereohash_field
  Set the name of the column with stereo-aware reaction hashes in the reaction table for translating the query into SQL .
• reaction_stereohash_property
  The property used to compute stereo-aware reaction hashes. This is by default inherited from the control variable cactvs(default_reaction_stereo_hash_property) .
• reactiontable
  The name of the base reaction-level table for translating the query into SQL .
• sql_dialect
  The SQL dialect to use when translating the query to SQL . This is by default inherited from the cactvs(sql_dialect) control variable.

query subcommands

query subcommands

dir(Query)

Lists all subcommands of the query command. Note that this command does not require a query handle.