Index

A

add_implicit_hydrogens() (in module fgutils.utils)

apply_rule() (in module fgutils.synthesis.rule_application)

B

build_graphs() (in module fgutils.proxy)

build_group_tree() (in module fgutils.proxy)

C

complete_aam() (in module fgutils.utils)

CSVLoader (class in fgutils.data.loader) CSVReactionLoader (class in fgutils.data.loader)

D

DielsAlderProxy (class in fgutils.proxy_collection.diels_alder_proxy)

download() (fgutils.torch.TUDataset.TUDataset method) DPORule (class in fgutils.synthesis.rule_application)

E

edge_induced_subgraph() (in module fgutils.torch.graph)

F

FGConfig (class in fgutils.fgconfig) FGConfigProvider (class in fgutils.fgconfig) FGQuery (class in fgutils.query) fgutils.algorithm.subgraph module fgutils.algorithm.subgraph_enumeration module fgutils.data.loader module fgutils.fgconfig module fgutils.its module fgutils.parse module fgutils.permutation module fgutils.proxy module fgutils.proxy_collection.common module fgutils.proxy_collection.diels_alder_proxy module

fgutils.query module fgutils.rdkit module fgutils.synthesis.rule_application module fgutils.torch.graph module fgutils.torch.ITSDataset module fgutils.torch.TUDataset module fgutils.torch.utils module fgutils.utils module fgutils.vis module from_dict() (fgutils.proxy.Proxy static method) (fgutils.proxy.ProxyGroup static method) from_dict_single() (fgutils.proxy.ProxyGroup static method) from_gml() (fgutils.synthesis.rule_application.ReactionRule static method) from_smiles() (fgutils.its.ITS class method)

G

get() (fgutils.query.FGQuery method) get_adjacency_matrix() (in module fgutils.torch.utils) get_by_name() (fgutils.fgconfig.FGConfigProvider method) get_its() (in module fgutils.its) get_mol_coords() (in module fgutils.rdkit) get_next() (fgutils.proxy.Proxy method) (fgutils.proxy.ReactionProxy method)

get_rc() (in module fgutils.its) get_tree() (fgutils.fgconfig.FGConfigProvider method) get_unreachable_nodes() (in module fgutils.utils) graph_to_mol() (in module fgutils.rdkit) graph_to_smiles() (in module fgutils.rdkit) graphs (fgutils.proxy.ProxyGroup property) GraphSampler (class in fgutils.proxy) groups (fgutils.proxy.Proxy property)

I

initialize_aam() (in module fgutils.utils) is_mapping() (fgutils.permutation.MappingMatrix method) ITS (class in fgutils.its)

its_from_torch() (in module fgutils.torch.utils) its_to_torch() (in module fgutils.torch.utils) ITSDataset (class in fgutils.torch.ITSDataset)

M

map_anchored_subgraph() (in module fgutils.algorithm.subgraph) map_subgraph() (in module fgutils.algorithm.subgraph) MappingMatrix (class in fgutils.permutation) min_mapping_symbol() (fgutils.permutation.MappingMatrix method) module fgutils.algorithm.subgraph fgutils.algorithm.subgraph_enumeration fgutils.data.loader fgutils.fgconfig fgutils.its fgutils.parse fgutils.permutation fgutils.proxy fgutils.proxy_collection.common fgutils.proxy_collection.diels_alder_proxy fgutils.query fgutils.rdkit fgutils.synthesis.rule_application fgutils.torch.graph fgutils.torch.ITSDataset fgutils.torch.TUDataset fgutils.torch.utils fgutils.utils fgutils.vis

mol_equal() (in module fgutils.utils) mol_smiles_to_graph() (in module fgutils.rdkit) mol_to_graph() (in module fgutils.rdkit) MolProxy (class in fgutils.proxy)

N

node_induced_connected_subgraphs() (in module fgutils.algorithm.subgraph_enumeration)

node_induced_subgraph() (in module fgutils.torch.graph)

P

parse() (fgutils.parse.Parser method) parse_gml_dpo_rule() (in module fgutils.synthesis.rule_application) Parser (class in fgutils.parse) pattern_len (fgutils.fgconfig.FGConfig property) PermutationMapper (class in fgutils.permutation) process() (fgutils.torch.TUDataset.TUDataset method) processed_file_names (fgutils.torch.TUDataset.TUDataset property)

Proxy (class in fgutils.proxy) ProxyGraph (class in fgutils.proxy) ProxyGroup (class in fgutils.proxy) prune() (fgutils.its.ITS method) (in module fgutils.torch.utils) prune_its_to_rc() (in module fgutils.its) prune_rc() (in module fgutils.torch.utils)

R

raw_file_names (fgutils.torch.TUDataset.TUDataset property) reaction_smiles_to_graph() (in module fgutils.rdkit) ReactionProxy (class in fgutils.proxy) ReactionRule (class in fgutils.synthesis.rule_application)

remove_implicit_hydrogens() (in module fgutils.utils) remove_reagents() (fgutils.its.ITS method) (in module fgutils.its) replace_next_node() (in module fgutils.proxy) replace_node() (in module fgutils.proxy)

S

sample() (fgutils.proxy.GraphSampler method) sample_graphs() (fgutils.proxy.ProxyGroup method) smiles_to_graph() (in module fgutils.rdkit)

split() (fgutils.its.ITS method) split_its() (in module fgutils.its) (in module fgutils.utils) standardize() (fgutils.its.ITS method)

T

to_rc_graph() (fgutils.synthesis.rule_application.DPORule method)

to_smiles() (fgutils.its.ITS method) TUDataset (class in fgutils.torch.TUDataset)