Publication

array(14 items)
   uid => 2 (integer)
   title => 'Comparison of Atom Maps' (23 chars)
   abstract => 'The computation of reliable, chemically correct atom maps from educt/product
       pairs has turned out to be a difficult problem in cheminformatics because t
      he chemically correct solution is not necessarily an optimal solution for co
      mbinatorial formulations such as maximum common subgraph problems. As a cons
      equence, competing models have been devised and compared in extensive benchm
      arking studies. Due to isomorphisms among products and educts it is not imme
      diately obvious, however, when two atom maps for a given educt/product pairs
       are the same. We formalize here the equivalence of atom maps and show that 
      equivalence of atom maps is in turn equivalent to the isomorphism of labeled
       auxiliary graphs. In particular, we demonstrate that Fujita's Imaginary Tra
      nsition State can be used for this purpose. Numerical experiments show that 
      practical feasibility. Generalizations to the equivalence of subgraph matche
      s, double pushout graph transformation rules, and mechanisms of multi-step r
      eactions are discussed briefly.' (1019 chars)
   authors => array(4 items)
      0 => array(3 items)
         last_name => 'Gonzalez Laffitte' (17 chars)
         first_name => 'Marcos E.' (9 chars)
         sorting => 1 (integer)
      1 => array(3 items)
         last_name => 'Beier' (5 chars)
         first_name => 'Nora' (4 chars)
         sorting => 2 (integer)
      2 => array(3 items)
         last_name => 'Domschke' (8 chars)
         first_name => 'Nico' (4 chars)
         sorting => 3 (integer)
      3 => array(3 items)
         last_name => 'Stadler' (7 chars)
         first_name => 'Peter Florian' (13 chars)
         sorting => 4 (integer)
   type => '0' (1 chars)
   keywords => 'Applied Mathematics, Computational Theory and Mathematics, Computer Science 
      Applications, General Chemistry' (107 chars)
   year => 2023 (integer)
   affiliation => 0 (integer)
   link_paper => 'https://match.pmf.kg.ac.rs/issues/m90n1/m90n1_75-102.html' (57 chars)
   link_supplements => '' (0 chars)
   file_published => 0 (integer)
   journal => 'Match Communications in Mathematical and in Computer Chemistry' (62 chars)
   doi => '10.46793/match.90-1.075g' (24 chars)
   preprint => '-1' (2 chars)