Hello, I have used CDK's function*: getIsomorphAtomsMap*(IAtomContainer<http://pele.farmbio.uu.se/nightly-1.3.0/cdk-javadoc-1.3.0/org/openscience/cdk/interfaces/IAtomContainer.html> g1, IAtomContainer<http://pele.farmbio.uu.se/nightly-1.3.0/cdk-javadoc-1.3.0/org/openscience/cdk/interfaces/IAtomContainer.html> g2) (In UniversalIsomorphism Tester) to test the isomorphsim of to molecule And I wonder if this isomorphic procedure consider the aromatic pattern? (The aromatic structure should be consider as one pattern) If it is not, how to determine the isomorphism in this situation?
regards, Yeu-Chern ----------------------------------------------------------------- 韓羽晨, Yeu-Chern (Duke) Harn Laboratory of Computational Molecular design and Metabolomics & CMLab 網路與多媒體研究所, Graduate Institute of Networking and Multimedia 台灣大學, National Taiwan University
------------------------------------------------------------------------------ Create and publish websites with WebMatrix Use the most popular FREE web apps or write code yourself; WebMatrix provides all the features you need to develop and publish your website. http://p.sf.net/sfu/ms-webmatrix-sf
_______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
