Filtering Pathways in ReaSyn

In the ReaSyn framework, we provide the functionality to filter out generated pathways that lead to molecules that users want to avoid (e.g., toxic molecules). We provide an example catalog of toxic molecules (mols_to_filter.txt). Set mols_to_filter and filter_sim arguments to filter synthetic pathways for molecules whose Tanimoto similarity to mols_to_filter is greater than filter_sim.
For example:

python scripts/sample.py -m ${model_path} -i ${testset_path} -o ${output_path} --mols_to_filter data/mols_to_filter.txt  --filter_sim ${filter_sim}