#738 Rule Of Five Correction

The rotatable bond count descriptor should not include C-N amides and terminal hydrogen- and hetero-atoms for the extended Lipinki's rule of five implementation (see Veber, D.F. et al., 2002. Journal of medicinal chemistry, 45(12), pp.2615–23). The parameters for the rotatable bond counts descriptor have been modified to that end and an option has been added to exclude simple C-N amides (ignoring tautomeric or charged constitutions).

[Egon Willighagen]

Ticket moved from /p/cdk/bugs/1328/

[Egon Willighagen]

Ticket moved from /p/bodr/patches/5/

[John May]

apply patches from diff doesn't work - this patch can be cherry picked from https://github.com/johnmay/cdk/compare/master-bootstrap

[Egon Willighagen]

Makes sense. Applied and pushed.