Hi,

On 15 July 2010 17:00, chung <chvng at mail.ntua.gr> wrote:
> On Thu, 2010-07-15 at 15:52 +0300, Nina Jeliazkova wrote:
>> My point here is that allowing images only and not computer readable data,
>> we are not facilitating the model/prediction reproducibility anymore than
>> printed image in the paper.
>>
>
> Yes, this is true: The image link (if any) will force the editor to
> override depiction and use that image while letting the user that loaded
> the report to choose the automatic depiction once again. Of this will
> not affect the computer-readable part of the compound (e.g. its SMILES)
> and its value has more to do with the printable version rather than with
> anything else.

Introducing printer-friendly & fancy images has some pros and cons:

+ could improve the overall design, look and feel of the (printed) report;
- opens the door for data inconsistencies (e.g. a fancy image which
does not correspond to the chemical representation of the compound --
SMILEs, InChI or whatever -- would be rather useless and could result
in further errors, made by the person, using this report);

Based on my experience with chemical databases so far, I can tell that
data inconsistencies are unfortunately quite frequent (~ 10%), so I
would vote for a solution that guarantees data coherence. It might be
a better idea to invest some efforts in making automatically computed
images look better and support user customizations (e.g. in colouring,
numbering, explicit hydrogens, highlighting of interesting
substructures, etc.) if there is a pressing need for such an
enhancement. In fact, most of this functions are already available in
many molecular diagram editors.

Kind regards,
Vedrin