Autogrow Mutation Error

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    • #19426

      Hello, I am a new user to Autogrow 4 and I am experiencing and error when trying to run the program on the PARP system from the tutorial. The error messages in the console are as follows:

      We needed to make 2 ligands through Mutation
      We only made 0 ligands through Mutation

      Traceback (most recent call last):
      File "", line 675, in <module>
      File "/home/william/Downloads/autogrow4/autogrow/", line 83, in main_execute
      smile_file_new_gen, new_gen_ligands_list = operations.populate_generation(vars, current_generation_number)
      File "/home/william/Downloads/autogrow4/autogrow/operators/", line 181, in populate_generation
      raise Exception("Mutation failed to make enough new ligands.")
      Exception: Mutation failed to make enough new ligands.

      Is there a reason that this error might be happening? I’m pretty sure that my Autogrow 4 installation and input commands are correct so any insight would be very much appreciated!

      Thank you,

    • #20321
      Jacob Durrant

      Hi William. Much thanks for your interest in AutoGrow4. This error occurs when AutoGrow can’t make enough mutants from the source compounds. I’d recommend using AutoGrow to evolve a larger population of ligands than just two, but you might be able to get it to work by reducing the value of parameters like number_of_mutants, number_of_crossovers, top_mols_to_seed_next_generation, and number_elitism_advance_from_previous_gen. You could also try removing any filters, such as LipinskiLenientFilter.

      Hope this helps,


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