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 ("removefragment:method=keeplargest")	keep largest input	keep largest output
  Remove Smallest Fragment by Atomcount ("removefragment:method=removesmallest:measure=atomcount")	remove smallest input	remove smallest output

  Note : Action "removefragment" as simple action string corresponds to the default behavior, i.e., set keepLargestand atomCountoptions.