aizynthfinder
A fast, robust and flexible software for retrosynthetic planning
Navigation
Graphical user interface
Command-line interface
Python interface
Configuration file
Stocks
Scoring
How-to
aizynthfinder package
Sequences
Relationships
Related Topics
Documentation overview
Quick search
Index
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
J
|
L
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
W
|
X
|
Y
|
Z
A
actions_to() (aizynthfinder.search.mcts.node.MctsNode method)
add_stub() (aizynthfinder.search.breadth_first.nodes.MoleculeNode method)
(aizynthfinder.search.retrostar.nodes.MoleculeNode method)
AiZynthApp (class in aizynthfinder.interfaces.aizynthapp)
AiZynthExpander (class in aizynthfinder.aizynthfinder)
aizynthfinder
module
AiZynthFinder (class in aizynthfinder.aizynthfinder)
aizynthfinder.aizynthfinder
module
aizynthfinder.analysis
module
aizynthfinder.analysis.routes
module
aizynthfinder.analysis.tree_analysis
module
aizynthfinder.analysis.utils
module
aizynthfinder.chem
module
aizynthfinder.chem.mol
module
aizynthfinder.chem.reaction
module
aizynthfinder.chem.serialization
module
aizynthfinder.context
module
aizynthfinder.context.collection
module
aizynthfinder.context.config
module
aizynthfinder.context.policy
module
aizynthfinder.context.policy.expansion_strategies
module
aizynthfinder.context.policy.filter_strategies
module
aizynthfinder.context.policy.policies
module
aizynthfinder.context.policy.utils
module
aizynthfinder.context.scoring
module
aizynthfinder.context.scoring.collection
module
aizynthfinder.context.scoring.scorers
module
aizynthfinder.context.stock
module
aizynthfinder.context.stock.queries
module
aizynthfinder.context.stock.stock
module
aizynthfinder.interfaces
module
aizynthfinder.interfaces.aizynthapp
module
aizynthfinder.interfaces.aizynthcli
module
aizynthfinder.interfaces.gui
module
aizynthfinder.interfaces.gui.clustering
module
aizynthfinder.reactiontree
module
aizynthfinder.search
module
aizynthfinder.search.andor_trees
module
aizynthfinder.search.breadth_first
module
aizynthfinder.search.breadth_first.nodes
module
aizynthfinder.search.breadth_first.search_tree
module
aizynthfinder.search.dfpn
module
aizynthfinder.search.dfpn.nodes
module
aizynthfinder.search.dfpn.search_tree
module
aizynthfinder.search.mcts
module
aizynthfinder.search.mcts.node
module
aizynthfinder.search.mcts.search
module
aizynthfinder.search.mcts.state
module
aizynthfinder.search.mcts.utils
module
aizynthfinder.search.retrostar
module
aizynthfinder.search.retrostar.cost
module
aizynthfinder.search.retrostar.nodes
module
aizynthfinder.search.retrostar.search_tree
module
aizynthfinder.tools
module
aizynthfinder.tools.cat_output
module
aizynthfinder.tools.download_public_data
module
aizynthfinder.tools.make_stock
module
aizynthfinder.utils
module
aizynthfinder.utils.exceptions
module
aizynthfinder.utils.files
module
aizynthfinder.utils.image
module
aizynthfinder.utils.loading
module
aizynthfinder.utils.logging
module
aizynthfinder.utils.math
module
aizynthfinder.utils.models
module
aizynthfinder.utils.mongo
module
aizynthfinder.utils.paths
module
aizynthfinder.utils.type_utils
module
amount() (aizynthfinder.context.stock.queries.StockQueryMixin method)
(aizynthfinder.context.stock.stock.Stock method)
ancestors() (aizynthfinder.search.breadth_first.nodes.MoleculeNode method)
(aizynthfinder.search.retrostar.nodes.MoleculeNode method)
AndOrSearchTreeBase (class in aizynthfinder.search.andor_trees)
apply() (aizynthfinder.context.policy.filter_strategies.FilterStrategy method)
(aizynthfinder.context.policy.filter_strategies.QuickKerasFilter method)
(aizynthfinder.context.policy.filter_strategies.ReactantsCountFilter method)
(aizynthfinder.context.policy.policies.FilterPolicy method)
availability_list() (aizynthfinder.context.stock.stock.Stock method)
availability_string() (aizynthfinder.context.stock.queries.MongoDbInchiKeyQuery method)
(aizynthfinder.context.stock.queries.StockQueryMixin method)
(aizynthfinder.context.stock.stock.Stock method)
AverageTemplateOccurrenceScorer (class in aizynthfinder.context.scoring.scorers)
B
backpropagate() (aizynthfinder.search.mcts.node.MctsNode method)
(aizynthfinder.search.mcts.search.MctsSearchTree method)
basic_compare() (aizynthfinder.chem.mol.Molecule method)
best() (aizynthfinder.analysis.tree_analysis.TreeAnalysis method)
build_routes() (aizynthfinder.aizynthfinder.AiZynthFinder method)
C
cached_search() (aizynthfinder.context.stock.queries.StockQueryMixin method)
calculate() (aizynthfinder.search.retrostar.cost.RetroStarCost method)
(aizynthfinder.search.retrostar.cost.ZeroMoleculeCost method)
cat_datafiles() (in module aizynthfinder.utils.files)
cat_hdf_files() (in module aizynthfinder.utils.files)
children (aizynthfinder.search.andor_trees.TreeNodeMixin property)
(aizynthfinder.search.breadth_first.nodes.MoleculeNode property)
(aizynthfinder.search.breadth_first.nodes.ReactionNode property)
(aizynthfinder.search.dfpn.nodes.ReactionNode property)
(aizynthfinder.search.mcts.node.MctsNode property)
(aizynthfinder.search.retrostar.nodes.MoleculeNode property)
(aizynthfinder.search.retrostar.nodes.ReactionNode property)
children_view() (aizynthfinder.search.mcts.node.MctsNode method)
clear_cache() (aizynthfinder.context.stock.queries.StockQueryMixin method)
close() (aizynthfinder.search.retrostar.nodes.MoleculeNode method)
cluster() (aizynthfinder.analysis.routes.RouteCollection method)
ClusteringGui (class in aizynthfinder.interfaces.gui.clustering)
combined_reaction_trees() (aizynthfinder.analysis.routes.RouteCollection method)
CombinedReactionTrees (class in aizynthfinder.analysis.utils)
CombinedScorer (class in aizynthfinder.context.scoring.scorers)
compute_scores() (aizynthfinder.analysis.routes.RouteCollection method)
Configuration (class in aizynthfinder.context.config)
ContextCollection (class in aizynthfinder.context.collection)
copy() (aizynthfinder.chem.reaction.FixedRetroReaction method)
(aizynthfinder.chem.reaction.RetroReaction method)
CostException
create_default_scorers() (aizynthfinder.context.scoring.collection.ScorerCollection method)
create_root() (aizynthfinder.search.breadth_first.nodes.MoleculeNode class method)
(aizynthfinder.search.dfpn.nodes.MoleculeNode class method)
(aizynthfinder.search.mcts.node.MctsNode class method)
(aizynthfinder.search.retrostar.nodes.MoleculeNode class method)
create_stub() (aizynthfinder.search.breadth_first.nodes.ReactionNode class method)
(aizynthfinder.search.retrostar.nodes.ReactionNode class method)
crop_image() (in module aizynthfinder.utils.image)
D
data_path() (in module aizynthfinder.utils.paths)
depth() (aizynthfinder.reactiontree.ReactionTree method)
deselect() (aizynthfinder.context.collection.ContextCollection method)
deserialize_action() (in module aizynthfinder.chem.serialization)
dict_with_extra() (aizynthfinder.analysis.routes.RouteCollection method)
dict_with_scores() (aizynthfinder.analysis.routes.RouteCollection method)
dicts (aizynthfinder.analysis.routes.RouteCollection property)
disproven (aizynthfinder.search.dfpn.nodes.ReactionNode property)
distance_matrix() (aizynthfinder.analysis.routes.RouteCollection method)
distance_to() (aizynthfinder.reactiontree.ReactionTree method)
do_expansion() (aizynthfinder.aizynthfinder.AiZynthExpander method)
draw_rounded_rectangle() (in module aizynthfinder.utils.image)
E
exclude() (aizynthfinder.context.stock.stock.Stock method)
expand() (aizynthfinder.search.dfpn.nodes.MoleculeNode method)
(aizynthfinder.search.dfpn.nodes.ReactionNode method)
(aizynthfinder.search.mcts.node.MctsNode method)
expansion_policy (aizynthfinder.context.config.Configuration attribute)
ExpansionPolicy (class in aizynthfinder.context.policy.policies)
ExpansionStrategy (class in aizynthfinder.context.policy.expansion_strategies)
ExternalModelAPIError
ExternalModelViaGRPC (class in aizynthfinder.utils.models)
ExternalModelViaREST (class in aizynthfinder.utils.models)
extract_plain_smiles() (in module aizynthfinder.tools.make_stock)
extract_smiles_from_module() (in module aizynthfinder.tools.make_stock)
extract_statistics() (aizynthfinder.aizynthfinder.AiZynthFinder method)
F
feasibility() (aizynthfinder.context.policy.filter_strategies.QuickKerasFilter method)
filter_policy (aizynthfinder.context.config.Configuration attribute)
FilterPolicy (class in aizynthfinder.context.policy.policies)
FilterStrategy (class in aizynthfinder.context.policy.filter_strategies)
fingerprint() (aizynthfinder.chem.mol.Molecule method)
FixedRetroReaction (class in aizynthfinder.chem.reaction)
FractionInStockScorer (class in aizynthfinder.context.scoring.scorers)
from_analysis() (aizynthfinder.analysis.routes.RouteCollection class method)
from_app() (aizynthfinder.interfaces.gui.clustering.ClusteringGui class method)
from_dict() (aizynthfinder.context.config.Configuration class method)
(aizynthfinder.reactiontree.ReactionTree class method)
(aizynthfinder.search.breadth_first.nodes.MoleculeNode class method)
(aizynthfinder.search.breadth_first.nodes.ReactionNode class method)
(aizynthfinder.search.mcts.node.MctsNode class method)
(aizynthfinder.search.mcts.state.MctsState class method)
(aizynthfinder.search.retrostar.nodes.MoleculeNode class method)
(aizynthfinder.search.retrostar.nodes.ReactionNode class method)
from_file() (aizynthfinder.context.config.Configuration class method)
from_json() (aizynthfinder.search.breadth_first.search_tree.SearchTree class method)
(aizynthfinder.search.mcts.search.MctsSearchTree class method)
(aizynthfinder.search.retrostar.search_tree.SearchTree class method)
from_serialization() (aizynthfinder.chem.reaction.RetroReaction class method)
G
get_actions() (aizynthfinder.context.policy.expansion_strategies.ExpansionStrategy method)
(aizynthfinder.context.policy.expansion_strategies.MultiExpansionStrategy method)
(aizynthfinder.context.policy.expansion_strategies.TemplateBasedExpansionStrategy method)
(aizynthfinder.context.policy.policies.ExpansionPolicy method)
get_mongo_client() (in module aizynthfinder.utils.mongo)
get_tree_molecules() (aizynthfinder.chem.serialization.MoleculeDeserializer method)
graph() (aizynthfinder.search.mcts.search.MctsSearchTree method)
H
has_atom_mapping() (aizynthfinder.chem.mol.Molecule method)
hash_key() (aizynthfinder.reactiontree.ReactionTree method)
hash_reactions() (in module aizynthfinder.chem.reaction)
I
images (aizynthfinder.analysis.routes.RouteCollection property)
in_stock() (aizynthfinder.reactiontree.ReactionTree method)
inchi (aizynthfinder.chem.mol.Molecule property)
inchi_key (aizynthfinder.chem.mol.Molecule property)
index_to_mapping (aizynthfinder.chem.mol.Molecule property)
InMemoryInchiKeyQuery (class in aizynthfinder.context.stock.queries)
is_branched() (aizynthfinder.reactiontree.ReactionTree method)
is_solved (aizynthfinder.search.mcts.node.MctsNode property)
is_terminal() (aizynthfinder.search.mcts.node.MctsNode method)
items (aizynthfinder.context.collection.ContextCollection property)
J
jsons (aizynthfinder.analysis.routes.RouteCollection property)
L
leafs() (aizynthfinder.reactiontree.ReactionTree method)
load() (aizynthfinder.context.collection.ContextCollection method)
(aizynthfinder.context.policy.policies.ExpansionPolicy method)
(aizynthfinder.context.policy.policies.FilterPolicy method)
(aizynthfinder.context.scoring.collection.ScorerCollection method)
(aizynthfinder.context.stock.stock.Stock method)
load_dynamic_class() (in module aizynthfinder.utils.loading)
load_from_config() (aizynthfinder.context.collection.ContextCollection method)
(aizynthfinder.context.policy.policies.ExpansionPolicy method)
(aizynthfinder.context.policy.policies.FilterPolicy method)
(aizynthfinder.context.scoring.collection.ScorerCollection method)
(aizynthfinder.context.stock.stock.Stock method)
load_model() (in module aizynthfinder.utils.models)
LocalKerasModel (class in aizynthfinder.utils.models)
LocalOnnxModel (class in aizynthfinder.utils.models)
logger() (in module aizynthfinder.utils.logging)
M
main() (in module aizynthfinder.interfaces.aizynthapp)
(in module aizynthfinder.interfaces.aizynthcli)
(in module aizynthfinder.tools.cat_output)
(in module aizynthfinder.tools.download_public_data)
(in module aizynthfinder.tools.make_stock)
make_dicts() (aizynthfinder.analysis.routes.RouteCollection method)
make_hdf5_stock() (in module aizynthfinder.tools.make_stock)
make_images() (aizynthfinder.analysis.routes.RouteCollection method)
make_jsons() (aizynthfinder.analysis.routes.RouteCollection method)
make_molbloom() (in module aizynthfinder.tools.make_stock)
make_molbloom_inchi() (in module aizynthfinder.tools.make_stock)
make_mongo_stock() (in module aizynthfinder.tools.make_stock)
make_subset() (aizynthfinder.context.scoring.collection.ScorerCollection method)
make_unique() (aizynthfinder.chem.mol.Molecule method)
make_visjs_page() (in module aizynthfinder.utils.image)
mapped_atom_bonds (aizynthfinder.chem.mol.TreeMolecule property)
mapped_reaction_smiles() (aizynthfinder.chem.reaction.RetroReaction method)
mapping_to_index (aizynthfinder.chem.mol.Molecule property)
(aizynthfinder.chem.mol.TreeMolecule property)
max_val (aizynthfinder.context.scoring.scorers.MinMaxScaler attribute)
MaxTransformScorerer (class in aizynthfinder.context.scoring.scorers)
MctsNode (class in aizynthfinder.search.mcts.node)
MctsSearchTree (class in aizynthfinder.search.mcts.search)
MctsState (class in aizynthfinder.search.mcts.state)
metadata (aizynthfinder.reactiontree.ReactionTree property)
min_val (aizynthfinder.context.scoring.scorers.MinMaxScaler attribute)
MinMaxScaler (class in aizynthfinder.context.scoring.scorers)
module
aizynthfinder
aizynthfinder.aizynthfinder
aizynthfinder.analysis
aizynthfinder.analysis.routes
aizynthfinder.analysis.tree_analysis
aizynthfinder.analysis.utils
aizynthfinder.chem
aizynthfinder.chem.mol
aizynthfinder.chem.reaction
aizynthfinder.chem.serialization
aizynthfinder.context
aizynthfinder.context.collection
aizynthfinder.context.config
aizynthfinder.context.policy
aizynthfinder.context.policy.expansion_strategies
aizynthfinder.context.policy.filter_strategies
aizynthfinder.context.policy.policies
aizynthfinder.context.policy.utils
aizynthfinder.context.scoring
aizynthfinder.context.scoring.collection
aizynthfinder.context.scoring.scorers
aizynthfinder.context.stock
aizynthfinder.context.stock.queries
aizynthfinder.context.stock.stock
aizynthfinder.interfaces
aizynthfinder.interfaces.aizynthapp
aizynthfinder.interfaces.aizynthcli
aizynthfinder.interfaces.gui
aizynthfinder.interfaces.gui.clustering
aizynthfinder.reactiontree
aizynthfinder.search
aizynthfinder.search.andor_trees
aizynthfinder.search.breadth_first
aizynthfinder.search.breadth_first.nodes
aizynthfinder.search.breadth_first.search_tree
aizynthfinder.search.dfpn
aizynthfinder.search.dfpn.nodes
aizynthfinder.search.dfpn.search_tree
aizynthfinder.search.mcts
aizynthfinder.search.mcts.node
aizynthfinder.search.mcts.search
aizynthfinder.search.mcts.state
aizynthfinder.search.mcts.utils
aizynthfinder.search.retrostar
aizynthfinder.search.retrostar.cost
aizynthfinder.search.retrostar.nodes
aizynthfinder.search.retrostar.search_tree
aizynthfinder.tools
aizynthfinder.tools.cat_output
aizynthfinder.tools.download_public_data
aizynthfinder.tools.make_stock
aizynthfinder.utils
aizynthfinder.utils.exceptions
aizynthfinder.utils.files
aizynthfinder.utils.image
aizynthfinder.utils.loading
aizynthfinder.utils.logging
aizynthfinder.utils.math
aizynthfinder.utils.models
aizynthfinder.utils.mongo
aizynthfinder.utils.paths
aizynthfinder.utils.type_utils
mol_nodes (aizynthfinder.search.andor_trees.AndOrSearchTreeBase property)
(aizynthfinder.search.breadth_first.search_tree.SearchTree property)
(aizynthfinder.search.dfpn.search_tree.SearchTree property)
(aizynthfinder.search.retrostar.search_tree.SearchTree property)
MolbloomFilterQuery (class in aizynthfinder.context.stock.queries)
Molecule (class in aizynthfinder.chem.mol)
molecule_to_image() (in module aizynthfinder.utils.image)
MoleculeCost (class in aizynthfinder.search.retrostar.cost)
MoleculeDeserializer (class in aizynthfinder.chem.serialization)
MoleculeException
MoleculeNode (class in aizynthfinder.search.breadth_first.nodes)
(class in aizynthfinder.search.dfpn.nodes)
(class in aizynthfinder.search.retrostar.nodes)
molecules() (aizynthfinder.reactiontree.ReactionTree method)
molecules_to_images() (in module aizynthfinder.utils.image)
MoleculeSerializer (class in aizynthfinder.chem.serialization)
MongoDbInchiKeyQuery (class in aizynthfinder.context.stock.queries)
MultiExpansionStrategy (class in aizynthfinder.context.policy.expansion_strategies)
N
names() (aizynthfinder.context.scoring.collection.ScorerCollection method)
nmax (aizynthfinder.analysis.utils.RouteSelectionArguments attribute)
nmin (aizynthfinder.analysis.utils.RouteSelectionArguments attribute)
nodes() (aizynthfinder.search.mcts.search.MctsSearchTree method)
NodeUnexpectedBehaviourException
none_molecule() (in module aizynthfinder.chem.mol)
NumberOfPrecursorsInStockScorer (class in aizynthfinder.context.scoring.scorers)
NumberOfPrecursorsScorer (class in aizynthfinder.context.scoring.scorers)
NumberOfReactionsScorer (class in aizynthfinder.context.scoring.scorers)
O
objects() (aizynthfinder.context.scoring.collection.ScorerCollection method)
one_iteration() (aizynthfinder.search.andor_trees.AndOrSearchTreeBase method)
(aizynthfinder.search.breadth_first.search_tree.SearchTree method)
(aizynthfinder.search.dfpn.search_tree.SearchTree method)
(aizynthfinder.search.mcts.search.MctsSearchTree method)
(aizynthfinder.search.retrostar.search_tree.SearchTree method)
P
package_path() (in module aizynthfinder.utils.paths)
parent (aizynthfinder.search.mcts.node.MctsNode property)
path_to() (aizynthfinder.search.mcts.node.MctsNode method)
PolicyException
post_processing (aizynthfinder.context.config.Configuration attribute)
predict() (aizynthfinder.utils.models.ExternalModelViaGRPC method)
(aizynthfinder.utils.models.ExternalModelViaREST method)
(aizynthfinder.utils.models.LocalKerasModel method)
(aizynthfinder.utils.models.LocalOnnxModel method)
prepare_tree() (aizynthfinder.aizynthfinder.AiZynthFinder method)
price() (aizynthfinder.context.stock.queries.InMemoryInchiKeyQuery method)
(aizynthfinder.context.stock.queries.StockQueryMixin method)
(aizynthfinder.context.stock.stock.Stock method)
PriceSumScorer (class in aizynthfinder.context.scoring.scorers)
promising_child() (aizynthfinder.search.dfpn.nodes.MoleculeNode method)
(aizynthfinder.search.dfpn.nodes.ReactionNode method)
(aizynthfinder.search.mcts.node.MctsNode method)
prop (aizynthfinder.search.andor_trees.TreeNodeMixin property)
(aizynthfinder.search.breadth_first.nodes.MoleculeNode property)
(aizynthfinder.search.breadth_first.nodes.ReactionNode property)
(aizynthfinder.search.dfpn.nodes.MoleculeNode property)
(aizynthfinder.search.dfpn.nodes.ReactionNode property)
(aizynthfinder.search.retrostar.nodes.MoleculeNode property)
(aizynthfinder.search.retrostar.nodes.ReactionNode property)
proven (aizynthfinder.search.dfpn.nodes.ReactionNode property)
Q
QuickKerasFilter (class in aizynthfinder.context.policy.filter_strategies)
R
rd_reaction (aizynthfinder.chem.reaction.TemplatedRetroReaction property)
reactants (aizynthfinder.chem.reaction.RetroReaction property)
ReactantsCountFilter (class in aizynthfinder.context.policy.filter_strategies)
ReactionClassMembershipScorer (class in aizynthfinder.context.scoring.scorers)
ReactionNode (class in aizynthfinder.search.breadth_first.nodes)
(class in aizynthfinder.search.dfpn.nodes)
(class in aizynthfinder.search.retrostar.nodes)
reactions() (aizynthfinder.reactiontree.ReactionTree method)
ReactionTree (class in aizynthfinder.reactiontree)
ReactionTreeFromAndOrTrace (class in aizynthfinder.search.andor_trees)
ReactionTreeFromDict (class in aizynthfinder.reactiontree)
ReactionTreeFromExpansion (class in aizynthfinder.reactiontree)
ReactionTreeFromSuperNode (class in aizynthfinder.search.mcts.utils)
ReactionTreeLoader (class in aizynthfinder.reactiontree)
read_datafile() (in module aizynthfinder.utils.files)
RejectionException
remove_atom_mapping() (aizynthfinder.chem.mol.Molecule method)
rescore() (aizynthfinder.analysis.routes.RouteCollection method)
reset_cache() (aizynthfinder.context.policy.expansion_strategies.ExpansionStrategy method)
(aizynthfinder.context.policy.expansion_strategies.TemplateBasedExpansionStrategy method)
(aizynthfinder.context.policy.policies.ExpansionPolicy method)
reset_exclusion_list() (aizynthfinder.context.stock.stock.Stock method)
RetroReaction (class in aizynthfinder.chem.reaction)
RetroStarCost (class in aizynthfinder.search.retrostar.cost)
return_all (aizynthfinder.analysis.utils.RouteSelectionArguments attribute)
reverse (aizynthfinder.context.scoring.scorers.MinMaxScaler attribute)
route_to_node() (in module aizynthfinder.search.mcts.utils)
RouteCollection (class in aizynthfinder.analysis.routes)
RouteCostScorer (class in aizynthfinder.context.scoring.scorers)
RouteImageFactory (class in aizynthfinder.utils.image)
routes() (aizynthfinder.search.andor_trees.AndOrSearchTreeBase method)
(aizynthfinder.search.breadth_first.search_tree.SearchTree method)
(aizynthfinder.search.dfpn.search_tree.SearchTree method)
(aizynthfinder.search.retrostar.search_tree.SearchTree method)
RouteSelectionArguments (class in aizynthfinder.analysis.utils)
S
sanitize() (aizynthfinder.chem.mol.Molecule method)
save_datafile() (in module aizynthfinder.utils.files)
save_molecule_images() (in module aizynthfinder.utils.image)
scale_factor (aizynthfinder.context.scoring.scorers.MinMaxScaler attribute)
score_vector() (aizynthfinder.context.scoring.collection.ScorerCollection method)
Scorer (class in aizynthfinder.context.scoring.scorers)
scorer_name (aizynthfinder.context.scoring.scorers.AverageTemplateOccurrenceScorer attribute)
(aizynthfinder.context.scoring.scorers.FractionInStockScorer attribute)
(aizynthfinder.context.scoring.scorers.MaxTransformScorerer attribute)
(aizynthfinder.context.scoring.scorers.NumberOfPrecursorsInStockScorer attribute)
(aizynthfinder.context.scoring.scorers.NumberOfPrecursorsScorer attribute)
(aizynthfinder.context.scoring.scorers.NumberOfReactionsScorer attribute)
(aizynthfinder.context.scoring.scorers.PriceSumScorer attribute)
(aizynthfinder.context.scoring.scorers.RouteCostScorer attribute)
(aizynthfinder.context.scoring.scorers.Scorer attribute)
(aizynthfinder.context.scoring.scorers.StateScorer attribute)
ScorerCollection (class in aizynthfinder.context.scoring.collection)
ScorerException
scorers (aizynthfinder.context.config.Configuration attribute)
search (aizynthfinder.context.config.Configuration attribute)
SearchTree (class in aizynthfinder.search.breadth_first.search_tree)
(class in aizynthfinder.search.dfpn.search_tree)
(class in aizynthfinder.search.retrostar.search_tree)
select() (aizynthfinder.context.collection.ContextCollection method)
(aizynthfinder.context.stock.stock.Stock method)
select_all() (aizynthfinder.context.collection.ContextCollection method)
select_first() (aizynthfinder.context.collection.ContextCollection method)
select_last() (aizynthfinder.context.collection.ContextCollection method)
select_leaf() (aizynthfinder.search.mcts.search.MctsSearchTree method)
selection (aizynthfinder.context.collection.ContextCollection property)
serialize() (aizynthfinder.search.breadth_first.nodes.MoleculeNode method)
(aizynthfinder.search.breadth_first.nodes.ReactionNode method)
(aizynthfinder.search.breadth_first.search_tree.SearchTree method)
(aizynthfinder.search.mcts.node.MctsNode method)
(aizynthfinder.search.mcts.search.MctsSearchTree method)
(aizynthfinder.search.mcts.state.MctsState method)
(aizynthfinder.search.retrostar.nodes.MoleculeNode method)
(aizynthfinder.search.retrostar.nodes.ReactionNode method)
(aizynthfinder.search.retrostar.search_tree.SearchTree method)
serialize_action() (in module aizynthfinder.chem.serialization)
set_stop_criteria() (aizynthfinder.context.stock.stock.Stock method)
setup() (aizynthfinder.interfaces.aizynthapp.AiZynthApp method)
setup_logger() (in module aizynthfinder.utils.logging)
slope (aizynthfinder.context.scoring.scorers.SquashScaler attribute)
smiles (aizynthfinder.chem.reaction.RetroReaction property)
smiles_in_stock() (aizynthfinder.context.stock.stock.Stock method)
SmilesBasedRetroReaction (class in aizynthfinder.chem.reaction)
softmax() (in module aizynthfinder.utils.math)
sort() (aizynthfinder.analysis.tree_analysis.TreeAnalysis method)
(aizynthfinder.context.scoring.scorers.Scorer method)
split_file() (in module aizynthfinder.utils.files)
SplitAndOrTree (class in aizynthfinder.search.andor_trees)
SquashScaler (class in aizynthfinder.context.scoring.scorers)
start_processes() (in module aizynthfinder.utils.files)
state (aizynthfinder.search.mcts.node.MctsNode property)
StateScorer (class in aizynthfinder.context.scoring.scorers)
stock (aizynthfinder.context.config.Configuration attribute)
Stock (class in aizynthfinder.context.stock.stock)
stock_availability (aizynthfinder.search.mcts.state.MctsState property)
stock_inchikeys (aizynthfinder.context.stock.queries.InMemoryInchiKeyQuery property)
stock_info() (aizynthfinder.aizynthfinder.AiZynthFinder method)
StockAvailabilityScorer (class in aizynthfinder.context.scoring.scorers)
StockException
StockQueryMixin (class in aizynthfinder.context.stock.queries)
stop_criteria (aizynthfinder.context.stock.stock.Stock property)
store (aizynthfinder.chem.serialization.MoleculeSerializer property)
subtrees() (aizynthfinder.reactiontree.ReactionTree method)
T
target_mol (aizynthfinder.aizynthfinder.AiZynthFinder property)
target_smiles (aizynthfinder.aizynthfinder.AiZynthFinder property)
target_value (aizynthfinder.search.retrostar.nodes.MoleculeNode property)
TemplateBasedExpansionStrategy (class in aizynthfinder.context.policy.expansion_strategies)
TemplatedRetroReaction (class in aizynthfinder.chem.reaction)
to_dict() (aizynthfinder.analysis.utils.CombinedReactionTrees method)
(aizynthfinder.chem.reaction.RetroReaction method)
(aizynthfinder.chem.reaction.SmilesBasedRetroReaction method)
(aizynthfinder.chem.reaction.TemplatedRetroReaction method)
(aizynthfinder.reactiontree.ReactionTree method)
to_image() (aizynthfinder.reactiontree.ReactionTree method)
(aizynthfinder.search.mcts.state.MctsState method)
to_json() (aizynthfinder.reactiontree.ReactionTree method)
to_reaction_tree() (aizynthfinder.search.mcts.node.MctsNode method)
to_smiles_based_retroreaction() (aizynthfinder.chem.reaction.FixedRetroReaction method)
to_visjs_page() (aizynthfinder.analysis.utils.CombinedReactionTrees method)
tree_search() (aizynthfinder.aizynthfinder.AiZynthFinder method)
tree_statistics() (aizynthfinder.analysis.tree_analysis.TreeAnalysis method)
TreeAnalysis (class in aizynthfinder.analysis.tree_analysis)
TreeAnalysisException
TreeMolecule (class in aizynthfinder.chem.mol)
TreeNodeMixin (class in aizynthfinder.search.andor_trees)
U
UniqueMolecule (class in aizynthfinder.chem.mol)
unqueried (aizynthfinder.chem.reaction.RetroReaction property)
update() (aizynthfinder.search.dfpn.nodes.MoleculeNode method)
(aizynthfinder.search.dfpn.nodes.ReactionNode method)
(aizynthfinder.search.retrostar.nodes.MoleculeNode method)
(aizynthfinder.search.retrostar.nodes.ReactionNode method)
W
weight (aizynthfinder.chem.mol.Molecule property)
weighted_score() (aizynthfinder.context.scoring.collection.ScorerCollection method)
X
xoffset (aizynthfinder.context.scoring.scorers.SquashScaler attribute)
Y
yoffset (aizynthfinder.context.scoring.scorers.SquashScaler attribute)
Z
ZeroMoleculeCost (class in aizynthfinder.search.retrostar.cost)