Hi, 羽晨 If you did CDKHueckelAromaticityDetector.*detectAromaticity(mol), it should be considered as aromatic. *
**Regards, Duan Lian 2011/4/3 韓羽晨 <duke3d.h...@gmail.com> > 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 > >
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