It would serve FragIt to include the notion of minimum fragment size in order for it to deal well with highly repetitive systems such as polymers.
Often it is difficult to specify unique fragments via SMARTS patterns for polymers and thus a combination of minimum fragment size together with very general SMARTS patterns would make a sound case for FragIt.
It would serve FragIt to include the notion of minimum fragment size in order for it to deal well with highly repetitive systems such as polymers.
Often it is difficult to specify unique fragments via SMARTS patterns for polymers and thus a combination of minimum fragment size together with very general SMARTS patterns would make a sound case for FragIt.