[Zinc-fans] Comparison mol2 and smiles files

[John J. Irwin]

Hi Emanuele

Thanks for your email. It is not surprising (to me) if there are a few
differences (say 0.1% or so), due to, well, various book keeping
problems, some of which we are aware of, but seem to only get corrected
asymptotically. If this lack of consistency between mol2 and SMILES is
greater than about 0.1%, then a script may have failed. I will take a
look and get back to you by tomorrow (Tuesday).

John



emanuele wrote:
> Dear all ZINC-fans,
>
> I downloaded the databases Asinex and Sigma-aldrich from the version 7 
> of ZINC in both the formats SMILES and MOL2.  For both the databases I 
> found a difference in the molecules present in the archives, that means 
> some molecules present in the multi-mol2 file and not in the SMILES and 
> vice versa.
>
> Is it possible or I did some errors in the comparison?
>
> Thanks in advance
>
> Regards,
>
> Emanuele
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