Thank you, Greg!
Perhaps I should have posted this on rdkit-discuss, there seems to be more
traffic there usually
and the topic would get more notice.
Igor
On Tue, Dec 30, 2014 at 12:55 PM, Greg Landrum <greg.land...@gmail.com>
wrote:
>
>
> On Mon, Dec 29, 2014 at 12:42 PM, Igor Filippov <igor.v.filip...@gmail.com
> > wrote:
>
>> Greg,
>>
>> Thanks for the fast reply, as always!
>>
>> > I could imagine a couple solutions to this:
>> > 1) adding additional arguments to the mol file parser that allows
>> calling code to specify that they are willing to accept polymers and then
>> using some new data structure to return info about the polymer.
>> > 2) extending the applicability of the "strictParsing" flag (this
>> already exists) to disable the tests for S groups and either just ignore
>> them or return them as molecule properties.
>>
>>
>>> I think I would prefer 1) personally but I can live with 2) if that's
>> what the community chooses.
>> How difficult it would be to implement?
>>
>
> 1) is probably not a huge amount of work, once we figure out the
> appropriate data structure for the polymer info, but it's certainly more
> than 2), which probably only takes an hour or so.
>
> Given that the polymer problem is a somewhat larger one, and it would be
> nice to solve "right", I'd be inclined to go with 2) as an interim solution
> and start a conversation around the polymer representation if there's real
> interest there.
>
> -greg
>
>
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