aizynthfinder.context package¶
Subpackages¶
- aizynthfinder.context.policy package
- Submodules
- aizynthfinder.context.policy.expansion_strategies module
- aizynthfinder.context.policy.filter_strategies module
- aizynthfinder.context.policy.policies module
- aizynthfinder.context.policy.utils module
- Module contents
- aizynthfinder.context.scoring package
- Submodules
- aizynthfinder.context.scoring.collection module
- aizynthfinder.context.scoring.scorers module
SquashScaler
MinMaxScaler
Scorer
StateScorer
MaxTransformScorerer
FractionInStockScorer
NumberOfReactionsScorer
NumberOfPrecursorsScorer
NumberOfPrecursorsInStockScorer
AverageTemplateOccurrenceScorer
PriceSumScorer
RouteCostScorer
ReactionClassMembershipScorer
StockAvailabilityScorer
BrokenBondsScorer
RouteSimilarityScorer
DeltaSyntheticComplexityScorer
CombinedScorer
- Module contents
- aizynthfinder.context.stock package
Submodules¶
aizynthfinder.context.collection module¶
Module containing a class that is the base class for all collection classes (stock, policies, scorers)
- class aizynthfinder.context.collection.ContextCollection¶
Bases:
ABC
Abstract base class for a collection of items that can be loaded and then (de-)selected.
One can obtain individual items with:
an_item = collection["key"]
And delete items with
del collection["key"]
- property items: List[str]¶
The available item keys
- property selection: List[str] | str | None¶
The keys of the selected item(s)
- deselect(key=None)¶
Deselect one or all items
If no key is passed, all items will be deselected.
- Parameters:
key (Optional[str]) – the key of the item to deselect, defaults to None
- Raises:
KeyError – if the key is not among the selected ones
- Return type:
None
- abstract load(*_)¶
Load an item. Needs to be implemented by a sub-class
- Parameters:
_ (Any)
- Return type:
None
- abstract load_from_config(**config)¶
Load items from a configuration. Needs to be implemented by a sub-class
- Parameters:
config (Any)
- Return type:
None
- select(value, append=False)¶
Select one or more items.
If this is a single selection collection, only a single value is accepted. If this is a multiple selection collection it will overwrite the selection completely, unless
append
is True and a single key is given.- Parameters:
value (Union[str, List[str]]) – the key or keys of the item(s) to select
append (bool) – if True will append single keys to existing selection
- Raises:
ValueError – if this a single collection and value is multiple keys
KeyError – if at least one of the keys are not corresponding to a loaded item
- Return type:
None
- select_all()¶
Select all loaded items
- Return type:
None
- select_first()¶
Select the first loaded item
- Return type:
None
- select_last()¶
Select the last loaded item
- Return type:
None
aizynthfinder.context.config module¶
Module containing a class for encapsulating the settings of the tree search
- class aizynthfinder.context.config.Configuration(search=<factory>, post_processing=<factory>)¶
Bases:
object
Encapsulating the settings of the tree search, including the policy, the stock, the loaded scorers and various parameters.
- Parameters:
search (_SearchConfiguration)
post_processing (_PostprocessingConfiguration)
- search: _SearchConfiguration¶
- post_processing: _PostprocessingConfiguration¶
- expansion_policy: ExpansionPolicy¶
- filter_policy: FilterPolicy¶
- scorers: ScorerCollection¶
- classmethod from_dict(source)¶
Loads a configuration from a dictionary structure. The parameters not set in the dictionary are taken from the default values. The policies and stocks specified are directly loaded.
- Parameters:
source (StrDict) – the dictionary source
- Returns:
a Configuration object with settings from the source
- Return type:
- classmethod from_file(filename)¶
Loads a configuration from a yaml file. The parameters not set in the yaml file are taken from the default values. The policies and stocks specified in the yaml file are directly loaded. The parameters in the yaml file may also contain environment variables as values.
- Parameters:
filename (str) – the path to a yaml file
- Returns:
a Configuration object with settings from the yaml file
- Raises:
- ValueError: if parameter’s value expects an environment variable that
does not exist in the current environment
- Return type: