Index

A

actives (simi_search.metrics.RankingMetrics attribute)

B

bedroc() (in module simi_search.metrics)

bedroc20 (simi_search.metrics.RankingMetrics attribute) build_fingerprinter() (in module simi_search.fingerprints)

C

compound_id (simi_search.models.Molecule attribute)

compounds (simi_search.metrics.RankingMetrics attribute) compute_ranking_metrics() (in module simi_search.metrics)

D

discover_targets() (simi_search.benchmark.LitPcbaTargetRepository method)

E

ef1 (simi_search.metrics.RankingMetrics attribute)

ef5 (simi_search.metrics.RankingMetrics attribute) enrichment_factor() (in module simi_search.metrics)

F

fingerprint() (simi_search.fingerprints.Fingerprinter method) (simi_search.fingerprints.HashedSmilesFingerprint method) (simi_search.fingerprints.RdkitMorganFingerprint method)

Fingerprinter (class in simi_search.fingerprints)

H

HashedSmilesFingerprint (class in simi_search.fingerprints)

L

label (simi_search.models.Molecule attribute)

LitPcbaTargetRepository (class in simi_search.benchmark)

M

MaxActiveSimilaritySearch (class in simi_search.search) method (simi_search.models.SimilarityResult attribute) metrics (simi_search.models.SimilarityResult attribute) module simi_search.benchmark simi_search.fingerprints simi_search.metrics simi_search.models simi_search.search

Molecule (class in simi_search.models)

P

pr_auc (simi_search.metrics.RankingMetrics attribute)

pr_auc() (in module simi_search.metrics)

R

RankingMetrics (class in simi_search.metrics) RdkitMorganFingerprint (class in simi_search.fingerprints) read_split() (simi_search.benchmark.LitPcbaTargetRepository method)

roc_auc (simi_search.metrics.RankingMetrics attribute) roc_auc() (in module simi_search.metrics) run() (simi_search.benchmark.SimilarityBenchmarkRunner method) run_target() (simi_search.benchmark.SimilarityBenchmarkRunner method)

S

score() (simi_search.search.MaxActiveSimilaritySearch method) (simi_search.search.TanimotoSimilarity method) simi_search.benchmark module simi_search.fingerprints module simi_search.metrics module

simi_search.models module simi_search.search module SimilarityBenchmarkRunner (class in simi_search.benchmark) SimilarityResult (class in simi_search.models) smiles (simi_search.models.Molecule attribute) split (simi_search.models.Molecule attribute)

T

TanimotoSimilarity (class in simi_search.search) target (simi_search.models.Molecule attribute) (simi_search.models.SimilarityResult attribute)

top1_actives (simi_search.metrics.RankingMetrics attribute) top5_actives (simi_search.metrics.RankingMetrics attribute) train_csv() (simi_search.benchmark.LitPcbaTargetRepository method) train_queries (simi_search.models.SimilarityResult attribute)

V

validation_csv() (simi_search.benchmark.LitPcbaTargetRepository method)