Ok, I understood - there is no function to get the number of non-terminal rotatable bonds... Another question - is there function to calculate the longest chain of non-hydrogen atoms?
Regards, Evgueni 2008/8/18 Greg Landrum <greg.land...@gmail.com> > 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 > -- Dr. Evgueni Kolossov (PhD) ekolos...@gmail.com Tel. +44(0)1628 627168 Mob. +44(0)7812070446
