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After playing around with this code as a starting point for my own GA algorithm, I think that the reproduce function of the graph GA modifies the parent mol objects, so that the parent mols will actually change over time, which shouldn't happen. Here are the lines where the bug happens, although I'm not sure exactly which part has the error:
As a simple fix, for my own purposes I'm storing the SMILES strings instead of the mol objects, but as my code is a heavily modified version of the graph GA algorithm here I can't be bothered to make a PR at the moment. Thought I would just post this here if anybody encounters a similar issue in the future.
The text was updated successfully, but these errors were encountered:
After playing around with this code as a starting point for my own GA algorithm, I think that the reproduce function of the graph GA modifies the parent mol objects, so that the parent mols will actually change over time, which shouldn't happen. Here are the lines where the bug happens, although I'm not sure exactly which part has the error:
guacamol_baselines/graph_ga/goal_directed_generation.py
Lines 57 to 59 in 98463a7
As a simple fix, for my own purposes I'm storing the SMILES strings instead of the
mol
objects, but as my code is a heavily modified version of the graph GA algorithm here I can't be bothered to make a PR at the moment. Thought I would just post this here if anybody encounters a similar issue in the future.The text was updated successfully, but these errors were encountered: