I'm certainly not an expert on CONECT in .pdb, but in my experience
CONECT has exactly that problem. When we introduced Rasmol as a viewer
into our CaGe program, I looked into "set connect" as a possible
means of making Rasmol follow the connection information in the
file exactly. I remember reading in some manual and deciding that
"set connect" would not do that for me. Colleagues that were using
Rasmol for a long time (in the previous version of CaGe) always said
there was no way of "taming" Rasmol. As a result, we only run
Rasmol after displaying a warning to the user. When people on the
list wrote about their interpretation of "set connect", it seemed
like the meaning I would have wanted for the command, but I didn't
take the time to check up on this, so I didn't comment.

If you're after connectivity, I guess you'll have to investigate
precisely what "set connect" does and does not do. My idea is that
whatever you do with "set connect", there is always some chemical
interpretation of the data taking place, and I gave up on trying
to understand or influence that algorithm. That's one of two
reasons why I want Jmol's CML reader to accept a "MathGraph"
molecule convention. (The other reason was that I can pass CML
data in an applet parameter, whereas PDB data could only be passed
through a file in Jmol 0.6.1.)

Sebastian



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