Autogrow Mutation Error

[William]

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 "RunAutogrow.py", line 675, in <module>
AutogrowMainExecute.main_execute(vars)
File "/home/william/Downloads/autogrow4/autogrow/autogrow_main_execute.py", 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/operations.py", 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,
William

[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,

Jacob

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