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Basic Manipulations
Inserting Compounds:
- insert into COMPOUND
- (id, smiles, molecular_weight, molecular_formula)
- values ( 1, smi2cansmi(CCC, 1), smi2amw(CCC), smi2mf(CCC))
Similarity Search:
- select id, tanimoto(smiles, O=C=O) as similarity
- from COMPOUND
- where tanimoto(smiles, O=C=O) >= 0.8
- order by similarity desc;
Substructure Search:
- select id
- from COMPOUND
- where contains(smiles, O=C=O) = 1
Notes: