[Pyquante-users] Re: [MMTK] [PyMOL] improving interoperability between python molecule toolkits (fwd)

Richard Muller rpm@wag.caltech.edu
Fri, 13 Dec 2002 09:20:41 -0800


On Friday, December 13, 2002, at 01:41  AM, Konrad Hinsen wrote:
>
>> As a suggestion, let's consider the chemistry implementation of XML
>> -- CML. Whatever the details of the object "molecule", it would be
>> beneficial to input and output to/from CML. A specification of
>
> I don't agree. I looked at CML a while ago, thought about implementing
> it in MMTK, but quickly found out that almost none of the information
> I needed to store about molecules could be represented in CML, except
> by adding "conventions" of my own - but then I could just as well
> define my own XML format. CML is based on the right intentions, but is
> too weak as an implementation.
>
> BTW, common file formats are another goal of the FSAtom organization.


Konrad,

Thanks for the reminder about FSAtom. Maybe we should start a 
discussion somewhere about what needs to be included in either a common 
file format or a common interface.

R.

Rick Muller
rpm@wag.caltech.edu
http://wag.caltech.edu/home/rpm