Commit 4833d0f2 authored by jspiegel's avatar jspiegel

tutorial markdown and reduce ranked redundancy

parent 2cf1bc8e
Pipeline #248 canceled with stages
......@@ -34,16 +34,30 @@ def Run_Rank_selector(usable_list_of_smiles, number_to_chose, column_idx_to_sele
# Sort by chosen idx property
sorted_list = sorted(usable_list_of_smiles, key=lambda x: float(x[column_idx_to_select]), reverse=reverse_sort)
if len(sorted_list) < number_to_chose:
# remove any redundants
new_sorted_list = []
temp_list_info = []
for i in range(len(sorted_list)):
info = sorted_list[i]
if "\t".join(info) in temp_list_info:
if len(new_sorted_list) < number_to_chose:
raise Exception("Asked for {} but only {} availabe to chose from \
There are more ligands to chose to seed the list than ligands to select from. \
Please lower the top_mols_to_seed_next_generation and/or \
diversity_mols_to_seed_first_generation".format(number_to_chose, len(sorted_list)))
diversity_mols_to_seed_first_generation".format(number_to_chose, len(new_sorted_list)))
new_sorted_list = sorted(new_sorted_list, key=lambda x: float(x[column_idx_to_select]), reverse=reverse_sort)
top_choice_smile_order = []
for i in range(0, number_to_chose):
smile = sorted_list[i]
smile = new_sorted_list[i]
return top_choice_smile_order
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