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

[Konrad Hinsen]

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.
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