Index

A

adj (synrfp.graph.graph_data.GraphData property)

as_array() (synrfp.SynRFPResult method) atom_label_tuple() (in module synrfp.tokenizers.utils)

B

BaseSketch (class in synrfp.sketchers.base) BaseTokenizer (class in synrfp.tokenizers.base) batch_h64() (in module synrfp.tokenizers.utils) BatchEncoder (class in synrfp) bond_label_tuple() (in module synrfp.tokenizers.utils)

build() (synrfp.sketchers.base.BaseSketch method) (synrfp.sketchers.base.WeightedSketch method) (synrfp.sketchers.cw_sketch.CWSketch method) (synrfp.sketchers.minhash_sketch.MinHashSketch method) (synrfp.sketchers.parity_fold.ParityFold method) build_graph_from_printout() (in module synrfp)

C

canonical_form() (synrfp.tokenizers.nauty.NautyCanonicalizer method) compute_orbits() (synrfp.tokenizers.nauty.NautyCanonicalizer method)

cosine_similarity() (synrfp.sketchers.base.WeightedSketch static method) CWSketch (class in synrfp.sketchers.cw_sketch)

D

degree() (synrfp.graph.graph_data.GraphData method) delta (synrfp.SynRFPResult attribute) describe() (synrfp.sketchers.base.BaseSketch method) (synrfp.sketchers.base.WeightedSketch method) (synrfp.sketchers.cw_sketch.CWSketch static method) (synrfp.sketchers.minhash_sketch.MinHashSketch static method) (synrfp.sketchers.parity_fold.ParityFold static method) (synrfp.SynRFP static method) (synrfp.SynRFPResult static method) (synrfp.tokenizers.base.BaseTokenizer static method) (synrfp.tokenizers.wl.WLTokenizer static method)

dicts_to_dense() (synrfp.sketchers.base.WeightedSketch method)

E

edge_attr() (synrfp.graph.graph_data.GraphData method) edge_attrs (synrfp.tokenizers.nauty.NautyCanonicalizer attribute) edges (synrfp.graph.graph_data.GraphData attribute)

encode() (synrfp.BatchEncoder class method) encode_many() (synrfp.BatchEncoder method) encode_one() (synrfp.BatchEncoder method) exact_similarities_from_dicts() (synrfp.sketchers.base.WeightedSketch method)

F

fingerprint() (synrfp.SynRFP method) from_dicts() (synrfp.graph.graph_data.GraphData static method)

from_graph() (synrfp.graph.reaction.Reaction static method) from_nx_graph() (synrfp.graph.graph_data.GraphData static method) from_rsmi() (synrfp.graph.reaction.Reaction static method)

G

graph_signature() (synrfp.tokenizers.nauty.NautyCanonicalizer method)

GraphData (class in synrfp.graph.graph_data)

H

help() (synrfp.graph.reaction.Reaction method)

J

jaccard_minhash() (in module synrfp)

L

last_index_map() (synrfp.sketchers.base.WeightedSketch method)

M

MinHashSketch (class in synrfp.sketchers.minhash_sketch) mode (synrfp.SynRFPResult attribute) module synrfp synrfp.encoder synrfp.graph.graph_data synrfp.graph.reaction synrfp.sketchers.base synrfp.sketchers.cw_sketch synrfp.sketchers.minhash_sketch synrfp.sketchers.parity_fold synrfp.tokenizers.base synrfp.tokenizers.nauty synrfp.tokenizers.utils synrfp.tokenizers.wl

N

NautyCanonicalizer (class in synrfp.tokenizers.nauty) NautyTokenizer (class in synrfp.tokenizers.nauty)

node_attrs (synrfp.tokenizers.nauty.NautyCanonicalizer attribute) nodes (synrfp.graph.graph_data.GraphData attribute)

P

ParityFold (class in synrfp.sketchers.parity_fold)

product (synrfp.graph.reaction.Reaction attribute)

R

reactant (synrfp.graph.reaction.Reaction attribute)

Reaction (class in synrfp.graph.reaction)

S

set_dtype() (synrfp.sketchers.base.WeightedSketch method) set_normalize() (synrfp.sketchers.base.WeightedSketch method) signed_to_pos_neg_arrays() (synrfp.sketchers.base.WeightedSketch static method) sketch (synrfp.SynRFPResult attribute) support (synrfp.SynRFPResult attribute) synrfp module SynRFP (class in synrfp) synrfp() (in module synrfp) synrfp.encoder module synrfp.graph.graph_data module synrfp.graph.reaction module synrfp.sketchers.base module

synrfp.sketchers.cw_sketch module synrfp.sketchers.minhash_sketch module synrfp.sketchers.parity_fold module synrfp.tokenizers.base module synrfp.tokenizers.nauty module synrfp.tokenizers.utils module synrfp.tokenizers.wl module SynRFPResult (class in synrfp)

T

tanimoto_bits() (in module synrfp) to_binary() (synrfp.SynRFPResult method) to_dataframe() (synrfp.graph.reaction.Reaction method) tokens_graph() (synrfp.tokenizers.base.BaseTokenizer method) (synrfp.tokenizers.nauty.NautyTokenizer method) (synrfp.tokenizers.wl.WLTokenizer method)

tokens_P (synrfp.SynRFPResult attribute) tokens_R (synrfp.SynRFPResult attribute) tokens_side() (synrfp.tokenizers.base.BaseTokenizer method)

V

validate_pos_neg() (synrfp.sketchers.base.WeightedSketch method)

W

weighted_jaccard_signed() (synrfp.sketchers.base.WeightedSketch static method)

WeightedSketch (class in synrfp.sketchers.base) WLTokenizer (class in synrfp.tokenizers.wl)