Difference between revisions of "Hybridization"

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The hybridisation detection algorithm uses a flexible [[PATTY]] expert  system.
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The hybridisation detection algorithm uses a flexible [[PATTY]] expert  system ([[Article:bs93]]). An algorithmic assignment can be also found in the work of Meng and Lewis ([[Article:ml91]]).
 
==Data ([[PATTY]] expert system)==
 
==Data ([[PATTY]] expert system)==
 
* [http://cvs.sourceforge.net/viewcvs.py/openbabel/openbabel/data/atomtyp.txt?view=markup atomtyp.txt]
 
* [http://cvs.sourceforge.net/viewcvs.py/openbabel/openbabel/data/atomtyp.txt?view=markup atomtyp.txt]
==References==
 
@Article{bs93,
 
  author = {B. L. Bush and R. P. Sheridan},
 
  title = {{PATTY}: {A} {P}rogrammable {A}tom {T}yper and {L}anguage for {A}utomatic
 
          {C}lassification of {A}toms in {M}olecular {D}atabases.},
 
  journal = {J. Chem. Inf. Comput. Sci.},
 
  year = {1993},
 
  volume = {33},
 
  pages = {756-762},
 
}
 
 
@Article{ml91,
 
  author = {E. C. Meng and R. A. Lewis},
 
  title = {{D}etermination of {M}olecular {T}opology and {A}tomic {H}ybridisation
 
          {S}tates from {H}eavy {A}tom {C}oordinates},
 
  journal = {J. Comp. Chem.},
 
  year = {1991},
 
  volume = {12},
 
  pages = {891-898},
 
}
 

Revision as of 10:53, 4 March 2006

The hybridisation detection algorithm uses a flexible PATTY expert system (Article:bs93). An algorithmic assignment can be also found in the work of Meng and Lewis (Article:ml91).

Data (PATTY expert system)