[MMTK] building molecules from PDB

Alan Grossfield alan@groucho.med.jhmi.edu
Thu, 04 Mar 1999 08:04:33 -0500

This is probably a foolish question, but I can't quite figure it out.

It's very simple to build a protein from a pdb file.  However, what about
a small molecule?  I've built Molecule files for a bunch of model compounds (equ
ivalent to 
protein sidechains), and I generated a set structures for each elsewhere.  
How do I build a molecule from the Molecule file (say propane), then 
set its coordinates by reading a PDB file?  I guess I could use the
low-level access in PDB.py to manually set the coordinates, but I was
hoping for an easier way.  Am I missing something?

Alan Grossfield
|"In theory, there is no difference between theory and practice.  In     |
|practice, there is."   Jan L.A. van de Snepscheut                       |