wanted: data structure for amino acids and proteins

Andrew Dalke dalke at ks.uiuc.edu
Tue Jul 4 14:25:45 EST 1995


I suggest contacting Thomas Ferrin, who heads the Computer Graphics Laboratory
at UCSF.  I have here a reference to:

...Based on earlier work in which we enumerated the types of data typically
found with computational chemistry allications [CoS90]

[CoS90] G. Chouch and D. Spellmeyer, "The MMWB Molecular Object Standard,"
Technical Report, Computer Graphics Laboratory, University of California, San
Francisco, CA, 1990.

In addition, you may want to take a look at their C++ (for gcc) class 
"MolGraph" and it support classes "MolVertex", "MolEdge", and "MolRing" which
provide the functionality associated with molecular connectivity.

For farther information about that, see:
Unified Access to Macromolecular Data, Thomas Ferrin, Conrad Huang, Greg Couch,
and Eric Pettersen.
This paper is available via anonymous ftp to cgl.ucsf.edu in
/pub/otf-0.2.tar.gz .  You'll have to gunzip and untar it, then
look in the doc directory.

						Andrew Dalke
						dalke at ks.uiuc.edu



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