At 14:21 05/02/2006, Bob Hanson wrote:
Peter, et al.,
I, too, am very interested in seeing this integration work. I myself
have an immediate need for a good spectroscopy/Jmol connection.
I realize there are several people headed in this direction. My main
point is simply whether it makes sense to have such a large,
completely separate application so closely tied to Jmol.
There are different sorts of "completely separate":
* community. Is this a different group of people; if so what are the
human2human communications?
* architecturally. Does this use a different GUI, language, etc.?
* semantically. Is the information design coordinated or distinct?
To me it seems that it deserves its own independent open-source path
of development.
My own feeling of the OpenSource approach is that it evolves in a
coupled but partially independent manner. The amount of enthusiasm,
coordination, ability and productivity varies within a project.
Sometimes one (or possibly more) individuals takes a specific
direction, perhaps to the advantage or detriment of the community.
Communication and cooperation, of course, is everything. Perhaps
what I am thinking is that with different people developing
different approaches to spectroscopy, the fair thing to do is to
establish a simple set of communication standards - interfaces - that we can
agree on rather than adopt one as THE Jmol spectroscopy interface.
Again it depends on what level the standard is at. Obviously I am
biased towards CML, and with the CDK group (especially Stefan Kuhn)
has developed CMLSpect. We believe that CMLSpect is capable of
holding most of what is required for the description of spectra and
their mapping to molecular information. CMLSpect is deliberately
decoupled from the display and so should, in principle, be
independent - any compliant system should be capable of displaying
it. JCamp is currently more widely used, but based on architecture
developed ca 20 years ago.
The idea of the BlueObelisk is that we can keep each other informed
of what we are doing. It is possible that some people can help
coordinate things - but be aware that coordination in a virtual
environment is difficult, especially when commitment and funding are variable.
Robert Lancashire can speak for himself, but all indications are
that he is headed for open source within months if not weeks.
Robert? Perhaps you can point us to some of those pages you showed
me, just to help people reading this understand where JmolSpec is at.
P.
Peter Murray-Rust
Unilever Centre for Molecular Sciences Informatics
University of Cambridge,
Lensfield Road, Cambridge CB2 1EW, UK
+44-1223-763069
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