Thanks for you reply. There's a question about this function: I've look it up in the API documentation, and I want to make sure that is this function has the ability to change data in the mol or just return true/false If it is the latter case, how getIsomorphAtomsMap function do with the aromatic information to detect isomorphism?
regards, Yeu-Chern 2011/4/4 Duan Lian <blazeb...@gmail.com> > 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 >> >> > -- ----------------------------------------------------------------- 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
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