Thanks again for a great

Thanks again for a great product. I'm looking forward to future versions.

Magic! Mathematica also knows

Magic!

Mathematica also knows about pdb files and I was able to get it to work the first time. Molecules even shows the structure name as the file name, so I don't even have to include any "Title" metadata if I don't want to. Got it to display my nanotubes on the first try. Thanks for the prompt response! Now to memorize atom colors....

For the SDF file format, I

For the SDF file format, I only look at atoms and bonds when parsing the file. I just added the bare minimum required to interpret the SDF files used by PubChem. I also didn't think far enough ahead to enable the reading of custom SDF files through the iTunes file sharing, so I'll need to add that in the next version.

If you want to do a custom molecular structure, you might be better off to create it as a PDB format file. These I do load if you upload them to the application via iTunes file sharing. I do parse a bunch of the metadata for these files, but you don't need that information to create a structure, just the atom and bond specifications.

For an example of a simple PDB file, you could grab the caffeine.pdb.gz file from within the application through the iTunes file sharing and uncompress it to get the caffeine.pdb file. I believe this file simply contains the atoms and bonds for that small molecule, and it should be easy to see how to generate something similar. The PDB and SDF file formats aren't all that different in the way that they specify atom and bond locations. In fact, I know that I've seen nanotubes in various chiralities as PDB files somewhere out there. Our machinery has been used to deposit and grow nanotubes, so I was looking for models to show off to potential customers myself.

The color scheme I use is the standard CPK scheme, as used by applications like Rasmol. I don't currently include a color key in the application because I didn't want to clutter up the interface and couldn't find a good way of displaying this information. Enough people seem to be having difficulties with this that I'll see if I can work a legend into the application somewhere.

Sunset Lake Software - Comments for "file format help"

Thanks again for a great

Magic! Mathematica also knows

For the SDF file format, I