It does affect the Molecule and returns a value. I recently had the exact same
question. :)
About comparing structures:
substrucure: use UniversalIsomorphismTester.isSubgraph
full structure: use UniversalIsomorphismTester.isIsomorph
see API doc for further descriptions and parameters.
Regards,
Thomas
Date: Mon, 4 Apr 2011 12:47:19 +0800
From: duke3d.h...@gmail.com
To: cdk-user@lists.sourceforge.net
Subject: Re: [Cdk-user] about structure searching
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 g1,
IAtomContainer 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
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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
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