Skip to main content

Advertisement

Table 4 Return numbers based on small structural patterns a

From: A rule-based algorithm for automatic bond type perception

Return number 0 1 2 4 5
Aii doesn't have a double bond   
Bond types are 5 and 6     
A1 has more than 1 bonds    
A3 has more than 1 bonds     
O 12 = 4 O 23 > 4     
O 12 > 4 O 23 = 4     
A2 has three bonds     
 Others    others   
  1. aThe dashed bond means this bond has already been fixed. The bold atom/bond means atoms/bonds around it are on the same plane. Conditions are taken into account from up to down. The plain bonds represents bonds to be fixed. Some fixed bonds are not given in the structures.