Unraveling the Ring Puzzle - An Open-Source Solution
One of the very fundamental problems in cheminformatics is the decomposition of complex ringsystems into sets of rings. While chemists usually have a very clear picture in mind of what rings a molecule consists, the classical algorithms for ring decomposition had their difficulties in matching these expectations for certain classes. Naphthalene has to two rings, sure, but what about adamantane or cubane? What about macrocycles with para-substituted rings?
The existing solutions (SSSRs, RCs, RCPs) were either not unique (depend on the atom order) or not chemically meaningful in all cases. About five years ago, we presented the Unique Ring Families model (URFs) and showed that it is unique and chemically meaningful. Furthermore, we presented an efficient, polynomial-time algorithm for its computation. Unfortunately, this is very tough to implement. So we decided to develop an easy-to-use open source library for URF calculation. It is under New BSD license, so free to use and integrate for everybody. Hopefully, we were able to contribute in making cheminformatics software a little bit more unique in answering questions like 'Hey, to how many rings does this atom here belong?'.
More information ...
... for users: http://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00292
... for developers: http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00736
... for nerds: http://pubs.acs.org/doi/abs/10.1021/ci200629w
... on software: http://software.zbh.uni-hamburg.de
... about RingDecomposerLib: https://github.com/rareylab/RingDecomposerLib
Fri, February 10 2017