On Sep 29, 2007, at 9:49 AM, Christoph Steinbeck wrote:
> Andreas Schüller wrote:
>> To make my point clear finally :-)
>>
>> I would expect the SmilesParser to deduce bond orders, even if
>> they were
>> not explicitly given.
>
> CDK's approach to this should always be that of Lego(TM): Provide
> building blocks and not monolithic solutions.
>
> The SMILESParser should parse what is in the SMILES and not more.
> If the chemoinformatician then desires to do more, he or she will
> apply
> a BondOrderResolver or an AromaticityDetector or whatever.
>
> To be explicit: We shall not try to deduce bond orders which are not
> explicitly given from within SMILESParser, but CDK will need to
> provide
> additional building blocks for this, so one can do it if one needs to.
>
> This is a toolkit library and should be of greatest modularity
> possible.
But I think there should be a class built-in that does put all the
peices together.
I'm pretty sure that this will trip many up - when a SMILES is
parsed, it is intuitive to expect a full fledged molecule
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