copyright ? display of crystal structures from atomic coordinates

[Rzepa, Henry]

>?Hello
>a "copyright" question:
>
>Can I display crystal structures using atomic coordinates from publications
>on my webpage without the consent (but with citation) of the author ? Does
>it fall under "fair use" (sorry, don't know the exact term) ? What about
>very old papers (1930-50) ?
>
>I would be happy to read your comments about this "problem".
>


Whilst no lawyer, I am certain that  atomic coordinates are pure data
and not subject to copyright. For example,  no-one would claim that 
a melting point is copyright.

I had this discussion with Frank Allen from the Cambridge Crystal
database centre a year or so back.  We agreed that acquiring coordinates
for individual molecules from e.g that database, and
representing them on a Web page was acceptable practice. Where scientific
need requires it, representing a collection of molecules was also acceptable.
We agreed that even perhaps  50 molecules could be so treated in order
to demonstrate a trend. Clearly, representing the ENTIRE database
(which  IS copyright) would contravene that copyright. The
region of say  50 - 500 molecules is shall we say a grey area. If the
scientific needs mandates it, it might be considered acceptable.

But your comment raises another issue. Increasingly, we are striving
to achieve the separation of content from representation that has often
been lost on the Web. Thus content is the raw 3D coordinates. These,
like the Human Genome sequence, are data, and hence not copyrightable.
But to view them, one has to apply a style.  That style, which may
be unique to the author, probably is copyrightable. Where data and
style are irretrievably mixed (lets pick an explicit example of a VRML
representation of a molecule, where the two cannot be untangled
easily)  the entire representation is presumably copyrightable.

But taking another example, of say a Molecule invoked using the
Chime plug-in

<embed src=molecule  script="rendering commands">
here the separation of data and style is much clearer. Arguably, you
can retrieve the molecule data, but you should not use the script commands.
Obviously, most script commands are really trivial, and could be regarded
as being in common use, but a more elaborate script, which say rotates the
molecule to a particular viewpoint, switches on certain fragments, colourises
them etc, might be regarded as copyright.

I write a length here because it is my fervent hope (indeed expectation)
that this separation of data from style will get stronger, and hence
that issues of copyright will in this regard clarify. Remember, by
separating data from style, you do not have to apply the author's style,
you can always apply your own.

On this point, the  Chime use of  RasMol scripts is close to
applying a  CSS like  stylesheet to the molecule. I wonder whether
anyone knows of any formal effort to integrate such molecular stylesheets
into the  CSS2 formalisms?
-- 

Henry Rzepa. +44 (0)20 7594 5774 (Office) +44 (0)20 7594 5804 (Fax)
Dept. Chemistry, Imperial College, London, SW7  2AY, UK. 
http://www.ch.ic.ac.uk/rzepa/

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