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);
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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 |
|
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Remove Smallest Fragment by Atomcount |
|
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Note : Action "removefragment" as simple action string corresponds to the default behavior, i.e., set keepLargest and atomCount options.