> Im asking because I am using CDK and OpenBabel, and I am suffering of > interoperability problems, because both tools have different ways of > defining aromaticity.
There is no unified aromaticity model in chemistry. I'm not sure the aromaticity algorithm in Open Babel is publishable, and even if it were, there are numerous special cases. We have made sure in the 2.3.x release, that we can round-trip PubChem and ZINC, including appropriate SMILES strings. This requires a fairly liberal aromaticity model. I think a better question is if you can outline some of the interoperability issues you run into. -Geoff ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
