Utility FunctionsΒΆ

These are general structure handling functions that do not require domain indexes. In general each function call requires an RMI call-out. Single functions such as molecularWeight or translateStructure should be avoided in select statements that process many rows. If there is interest the single value function can be converted to a domain index operator or a batch function.

MolecularWeight(<smiles>) takes a SMILES argument and returns the molecular weight.

select c$arnachm1.chem_structure.molecularWeight('c1ccccc1')
  from dual;

CanonicalizeSmiles(<smiles>) takes a SMILES string and returns its canonical isomeric form. It will return a SMILES even if normalization fails.

select c$arnachm1.chem_structure.canonicalizeSmiles('Cc2nc1ccccc1o2')
  from dual;

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