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
wrote:
>
>
> On Mon, Dec 29, 2014 at 12:42 PM, Igor Filippov > wrote:
>
>> Greg,
>>
>> Than
On Mon, Dec 29, 2014 at 12:42 PM, Igor Filippov
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 t
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.
>
Hi Igor,
On Mon, Dec 29, 2014 at 3:43 AM, Igor Filippov
wrote:
> I was wondering how complicated it would be to add
> the ability to read polymers from molfiles. Right now I am getting
> something like this:
> Unhandled CTAB feature: S group SRU on line: 75. Molecule skipped
>
The RDKit doesn't
I was wondering how complicated it would be to add
the ability to read polymers from molfiles. Right now I am getting
something like this:
Unhandled CTAB feature: S group SRU on line: 75. Molecule skipped
What I would prefer:
1) The molecule is read in and some kind of flag is set to signify that
