On Mon, Aug 18, 2008 at 8:12 PM, Evgueni Kolossov <ekolos...@gmail.com> wrote: > Ok, > I understood - there is no function to get the number of non-terminal > rotatable bonds...
Correct, you have to do that with SMARTS. > Another question - is there function to calculate the longest chain of > non-hydrogen atoms? Nope. that would have to be done by hand. Or by assuming that it's going to be less than a particular value (say 10) and using SMARTS queries for that as well. -greg
