[MMTK] [PyMOL] improving interoperability between python molecule toolkits (fwd)

Konrad Hinsen hinsen@cnrs-orleans.fr
Fri, 13 Dec 2002 08:31:48 +0100


Eugen Leitl <eugen@leitl.org> writes:

> It seems to be in everyone's interest to allow easy interoperation
> between the toolkits. However, in my experience it is a frustrating and
> difficult task, even for relatively simple tasks. 

True.

> I believe that a common set of core modules is required. The most

Not necessarily, although it might be the most practical approach. The
minimum requirement in Python is a common core interface,
implementations could be different.

> and optimised for specialised work. If a common molecule definition can
> be agreed upon by the major authors of the toolkits concerned,
> interoperability will be made MUCH easier. Other multipurpose molecular

Definitely. The problem is that this is a major effort, first for
defining a sufficiently universal set of classes, and then for
adapting all the codes to it, plus eventually providing a
compatibility layer to keep old client code working. It won't happen
overnight.

> The question is whether the will exists to do this? Many of the toolkits

On my side, yes.

Konrad.
-- 
-------------------------------------------------------------------------------
Konrad Hinsen                            | E-Mail: hinsen@cnrs-orleans.fr
Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.56.24
Rue Charles Sadron                       | Fax:  +33-2.38.63.15.17
45071 Orleans Cedex 2                    | Deutsch/Esperanto/English/
France                                   | Nederlands/Francais
-------------------------------------------------------------------------------