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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