diff --git a/kinfraglib/filters/retro.py b/kinfraglib/filters/retro.py index bd63ae9c..50ac8c66 100644 --- a/kinfraglib/filters/retro.py +++ b/kinfraglib/filters/retro.py @@ -117,30 +117,44 @@ def askcos_retro(smiles): "smiles": smiles, "expand_one_options": { "template_count": 100, + # which common probability reached until no more templates are used "max_cum_template_prob": 0.995, "filter_threshold": 0.75, }, "build_tree_options": { + # how long the expansion can run "expansion_time": 20, + # max number of branches are looked at to find "best" "max_branching": 25, + # maximum number of reaction steps "max_depth": 1, + # max heavy atom constraints if "and" or "or" is used in "chemical_property_logic" "max_chemprop_c": 0, "max_chemprop_n": 0, "max_chemprop_o": 0, "max_chemprop_h": 0, - "max_ppg": 100, # maximum price per gram + # maximum price per gram + "max_ppg": 100, + # "chemical_property_logic" + # molecules are buyable or not, can be "none" (only price relevant), + # "and" (price and heavy atoms constraint) or + # "or" (one of both constraints is relevant) "chemical_property_logic": "none", + # want to use popular chemicals as reasonable stopping points? "chemical_popularity_logic": "none", - "min_chempop_reactants": 5, # min frequency as popular reactant - "min_chempop_products": 5, # min frequency as popular product - "return_first": "true", # default is false + # min frequency as popular reactant + "min_chempop_reactants": 5, + # min frequency as popular product + "min_chempop_products": 5, + # default is false + "return_first": "true", }, } resp = requests.post( url=f"http://{HOST}:{PORT}/api/tree-search/mcts/call-sync-without-token", - json=params, # , - # verify=False + json=params, + verify=False, ) retro = resp.json()