Remove Fragment
This action removes molecule fragment(s) if the chemical structure contains more than one disconnected fragments.
There are four methods to select:
-     
keep the largest fragment, remove all others (method=keeplargest) (default);
 -     
remove the smallest fragment, keep all others (method=removesmallest);
 -     
keep the smallest fragment, remove all others (method=keepsmallest);
 -     
remove the largest fragment, keep all others (method=removelargest).
 
The fragment size is determined by the number of atoms (default), the molecular mass, or by the number of heavy atoms.
-     
number of atoms (measure=atomcount) (default);
 -     
molecule mass (measure=molmass);
 -     
heavy atom count (measure=heavyatomcount).
 
Example :
| 
         Action  | 
                
         Input  | 
                
         Output  | 
        
| 
         Keep Largest Fragment by Molecule Mass  | 
                
               | 
                
               | 
        
| 
         Remove Smallest Fragment by Atomcount  | 
                
               | 
                
               | 
        
Note : Action "removefragment" as simple action string corresponds to the default behavior, i.e., set keepLargest and atomCount options.