JChem PostgreSQL Cartridge

demo site

- try on CheMBL_21 (02/24/2016) -

find molecule


type SQL
You can insert plain SQL query here in order to search in pbch1m table (having columns: mol, name, formula, molweight), e.g.

SELECT mol, name FROM pbch1m WHERE 'S1C=CC2=C1C=CC=C2' |<| mol;

|<|	Substructure search and Fullfragment search
	Substructure search:
		... WHERE query_structure |<| structure_column_name
		... WHERE 'CCC' |<| mol
	Fullfragment search:
		... WHERE query_transform(query_structure, 'fullfragment') |<| structure_column_name
		... WHERE query_transform('CCC', 'fullfragment') |<| mol
|=|	Duplicate search

|>|	Superstructure search

Similarity search:
... WHERE row (query_structure, similarity_value)::sim_order operator structure_column_name LIMIT n;
... WHERE row ('CCC', 0.8)::sim_order |<~| mol LIMIT 20;
search result


Search time

Hit count


«Prev «Prev Next» Next»
«Prev «Prev Next» Next»
No results. Please draw a molecule or type a query.
The reference of JChem PostgreSQL Cartridge is available here. You can try our new features in the SQL query section.
learn more

Download JChem PostgreSQL Cartridge from ChemAxon website or visit our product page for more information.

Should you have any questions, please contact your sales representative or leave a feedback.