JChem Search

Structure searching in structure tables of relational databases.


Query structure column
The query structure column.
Retrieve all
Retrieve all.
Target structure table
The target structure table.
with all user defined fields
With all user defined fields.
Search type
Sets different search options according to a predefined search type.
Max. hits
Sets the maximum count of result.
Max. time
Sets the maximum amount of time.
Return non-hits(inverse result set)
Determines if the inverse of the hit set should be returned.
Hit coloring
Specifies if substructure hit coloring should be used.
Hit alignment
Specifies if alignment to use for hit display.
Markush reduction according to the hit
In case of markush searching the markush structure is expanded according to the query structure.
Chirality information is considered during searching.
Double bond stereo check
Specifies whether bond types should match exacly.
Specifies the charge searching behaviour.
Specifies the isotope searching behaviour.
Specifies the radical searching behaviour.
valence should be checked during search.
Sets if tautomers of the query should be enumerated for search.
Vague bond
Option for less strict evaluation of query bonds (e.g. ambiguious aromaticity).
Dissimilarity threshold
Sets the threshold for similarity searches.
Chem Terms
Sets the Chemical Terms filtering expression.
Filter Query
Sets the Filter Query. SQL conditional expression for filtering (e.g. cd_id>1000).

Input Ports

JChem database connection object
Input table that contains query structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

Output table that contains search result structure in Marvin format.


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