Skip to main content

Advertisement

Table 1 Performance evaluation of the basic and extended CSP model for reactions from Table 2

From: Atom mapping with constraint programming

     Time   Sol. Time all Sol.
Reaction Atoms CSP Type k 1st Sol. Sol. CSP CSP VF2
R00013 14 Basic 6 0.03 1 346 0.8 0.03
   Ext. 〈2C〉   0.02   80 0.05 0.02
R00018 36 Basic 4 10.4 1 73,924 2.62 19.9
   Ext. 〈2N〉   0.28   36 0.44 0.01
R00048 30 Basic 4 0.1 2 26,178 1.44 6.1
   Ext. 〈2O〉   0.02   24 0.42 0.03
R00059 44 Basic 4 0.34 1 194,210 9.45 63.15
   Ext. 〈H,C,N,O〉   0.03   4 2.08 0.01
R00207 20 Basic 8 0.02 1 20,640 1.11 4.05
   Ext. 〈C,4O〉   0.01   24 0.56 0.02
  1. Timings are given in seconds; minimal timings are highlighted in boldface. For extended CSPs, the minimal multiset of ITS participating atoms is listed in column 3. Column “Sol. CSP” gives the number of CSP solutions (ITS candidates) tested via VF2 for final atom mappings.