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 tanimoto(fingerprint(query_structure,512), fp) operator similarity_value
	... WHERE tanimoto(fingerprint('CCC',512), fp) > 0.9
					
					
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api
The reference of JChem PostgreSQL Cartridge is available here. You can try our new features in the SQL query section.
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