Difference between revisions of "Aromaticity"

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The aromaticity prediction uses a recursive algorithm which takes also electron contributions into account and is much more robust than the non-recursive Meng and Lewis [ml91] [[Atomtype|atom typing]].
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The aromaticity prediction uses a recursive algorithm which takes also electron contributions into account and is much more robust than the non-recursive Meng and Lewis [[Atomtype|atom typing]] ([[Article:ml91]]) or primitive non-hetero atom assignments ([[Book:tri92]]).
 
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==References==
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@Article{ml91,
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  author = {E. C. Meng and R. A. Lewis},
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  title = {{D}etermination of {M}olecular {T}opology and {A}tomic {H}ybridisation
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          {S}tates from {H}eavy {A}tom {C}oordinates},
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  journal = {J. Comp. Chem.},
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  year = {1991},
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  volume = {12},
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  pages = {891-898},
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}
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@Book{tri92,
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  title = {{C}hemical {G}raph {T}heory},
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  publisher = {CRC Press, Florida, U.S.A.},
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  year = {1992},
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  author = {N. Trinajsti\'{c}},
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  isbn = {[http://worldcatlibraries.org/wcpa/isbn/0-8493-4256-2 0-8493-4256-2]},
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}
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Revision as of 11:55, 4 March 2006

The aromaticity prediction uses a recursive algorithm which takes also electron contributions into account and is much more robust than the non-recursive Meng and Lewis atom typing (Article:ml91) or primitive non-hetero atom assignments (Book:tri92).