At 10:41 13/12/2002 +0100, Konrad Hinsen wrote:
Gustavo Mercier writes:
>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 "molecule" based on
> 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.
That would be a good occasion to start real activity on the
FSAtom mailing list. Anyone can subscribe at
http://w
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
On Thursday, December 12, 2002, at 11:31 PM, Konrad Hinsen wrote:
The question is whether the will exists to do this? Many of the
toolkits
On my side, yes.
As well as on mine (PyQuante).
Rick Muller
r...@wag.caltech.edu
http://wag.caltech.edu/home/rpm
Gustavo Mercier writes:
> to the chemistry of a problem. In advanced undergraduate course, an
> instructor may wish to breakthrough the "black box". The scripting
*Should* wish to do so. Understanding what one is doing is the
difference between a scientist and a lab technician.
> this effort. U
Eugen Leitl 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
8 0E89 83E5 CA02
http://moleculardevices.org http://nanomachines.net
-- Forwarded message --
Date: Thu, 12 Dec 2002 16:58:47 +1030
From: Michael Sorich
To: pymol-users@lists.sourceforge.net
Subject: [PyMOL] improving interoperability between python molecule toolkits
Hello all,
I
Hi again,
Ok, so the license is available at
http://www.bio.cam.ac.uk/nmr/ccp/project/about_ccpn/licensing/licensing.html
Unfortunately, this looks quite incompatible to the GPL:
(2) Conditions for DISTRIBUTION of SOFTWARE to MEMBERS
(2.1) An individual or ORGANISATION must be a MEMBER of
On Thu, Dec 12, 2002 at 10:33:47AM +, Jules Jacobsen wrote:
> I completely agree here, an integrated total platform would be immensely
> useful.
> I think that the problem is not necessarily all that far from a solution-
> currently there is a collaborative computing project for NMR (CCPN)
>
>
I completely agree here, an integrated total platform would be immensely
useful.
I think that the problem is not necessarily all that far from a solution-
currently there is a collaborative computing project for NMR (CCPN)
http://www.bio.cam.ac.uk/nmr/ccp/
The core of this program is the data mod
Hello all,
I share in Warren's vision of extending PyMol into a "complete platform
for crystallography, computational chemistry, modeling, and
informatics". However, I believe this can only come about by cooperation
and integration with other python based molecule toolkits. MMTK has code
which may
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