On Mon, Aug 18, 2008 at 2:55 PM, Evgueni Kolossov <ekolos...@gmail.com> wrote: > > Another question: getAllRotatableBonds(RDKit::ROMol &mol) - will this take > in account hydrogens or not?
I think you're talking about the function that's in : .../Code/GraphMol/Depictor/DepictUtils.h That looks for bonds that are rotatable as far as the depictor is concerned, which probably isn't interesting to you. I would otherwise define rotatable bonds using a SMARTS pattern. This is the one used in the python descriptor calculator: [!$(*#*)&!D1]-&!...@[!$(*#*)&!D1] (heh, taken out of context SMARTS really can look like line noise!) There's already sample code connected with this in the Getting Started cpp. -greg
