[Cdk-user] about structure searching

[韓羽晨 <duk...@gm...>]

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


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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