difference between SMILES and CANSMILES for bingo molecule index

[Bernard]

Please would you advise: is there a difference between CANSMILES.bingo
and SMILES.bingo when I create a SMILES column that I want to use to
create a bingo molecule index on.

I created the following but then realised this is not the same as your
documentation which uses the smiles.bingo function to create the
smiles column.

Windows Server 2003 : Oracle 11.1 : 8 million molecule database

I have created a molecule index using a new table containing only 2
columns:

1. MOLNUMBER: Molecule Index Number
2. CANOSMILES: Canonical Smiles (created using bingo.cansmiles
function)

I then created a bingo.moleculeindex on the CANOSMILES column.

Many thanks for your help

Bernard.

[Mikhail Rybalkin]

Hello Bernard,

Canonical SMILES is the SMILES molecule representation, that is unique for the molecule. It means, that you can use for creating molecule index as well as SMILES.

For example, we have a molecule CCN. It can be represented as CCN or NCC. But canonical SMILES always give the same result for both CCN and NCC. 

Canonical SMILES computation procedure takes longer time than SMILES computation.

Best regards,

Mikhail