>You haven't said what you wanted the fingerprints for. They are a way of
>recording the constituent parts of a molecule, and are
>less relevant for small molecules like those you mentioned. If you are
>looking for a unique identifier for the molecule InChI, InChiKey or
>canonical SMILES might
On 10/12/2011 15:55, AKHILA wrote:
> Am new to the concept of fingerprints..I would like to know wich finger
> prints of the 3 types present in openbabel should be used if i want the
> fingerprints of small molecules like methane,ethane etc.
You haven't said what you wanted the fingerprints for. T
Am new to the concept of fingerprints..I would like to know wich finger
prints of the 3 types present in openbabel should be used if i want the
fingerprints of small molecules like methane,ethane etc..It would be of real
help,Thank you.
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