Hi Peter, On Fri, Dec 19, 2008 at 2:03 PM, Peter Maas <[email protected]> wrote: > This issue came up more often. > I think it is advised always to add explicite hydrogens when calculating > qsar properties. > At one point somebody checked all cases to make sure hydrogens were removed > when this was really needed. I think in the case of rotable bonds this > should also be done. Otherwise the parameter "include terminals"= false > won't work properly.
OK, so, we should expect (it=include terminals): ethane: RotB=1, it=false -> 0 butane: RotB=3, it=false -> 1 Correct? Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------------ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
