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results_python.tsv
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45 lines (44 loc) · 2.42 KB
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# === MCS Benchmark ===
pair category smsd_best_us smsd_median_us smsd_mcs rdkit_best_us rdkit_median_us rdkit_mcs rdkit_timeout
methane-ethane Trivial 4.9 5.0 1 21.2 22.0 1 False
benzene-toluene Small aromatic 8.0 8.1 6 173.1 175.0 6 False
benzene-phenol Heteroatom 8.2 8.2 6 166.2 186.5 6 False
aspirin-acetaminophen Drug pair 551.1 573.4 10 252.3 255.9 7 False
caffeine-theophylline N-methyl diff 16.7 17.9 13 372.9 450.0 13 False
morphine-codeine Alkaloid 78.9 82.8 20 578967.7 587702.9 20 False
ibuprofen-naproxen NSAID 70.4 71.5 15 3553.5 3926.0 15 False
ATP-ADP Nucleotide 147.8 155.2 27 941.2 1187.8 27 False
NAD-NADH Cofactor 12.2 12.4 44 10447237.0 10458609.4 33 True
atorvastatin-rosuvastatin Statin 980971.9 1017761.5 25 10979.7 11815.3 15 False
paclitaxel-docetaxel Taxane 1691467.9 1724142.7 56 10020061.2 10028181.5 53 True
erythromycin-azithromycin Macrolide 1731701.2 1767863.0 50 6908538.1 7307123.2 50 False
strychnine-quinine Alkaloid scaffold 30169.2 31878.7 19 421727.9 428028.3 21 False
vancomycin-self Self-match large 23.1 23.3 101 5805.6 6094.3 101 False
adamantane-self Symmetric 3.2 3.2 10 249.4 268.0 10 False
cubane-self Cage 2.9 3.0 8 255.2 291.6 8 False
PEG12-PEG16 Polymer 39.4 39.5 40 2092.6 2243.7 40 False
coronene-self PAH 5.9 5.9 24 712.3 845.9 24 False
guanine-keto-enol Tautomer 4.6 4.7 11 276.0 283.1 10 False
rdkit-1585-pair Known failure 21727.7 22796.6 29 10098578.5 10114911.4 24 True
# === Substructure Benchmark ===
pair category smsd_median_us smsd_hit rdkit_median_us rdkit_hit
methane-ethane Trivial 3.5 True 3.4 True
benzene-toluene Small aromatic 7.7 True 3.9 True
benzene-phenol Heteroatom 7.6 True 3.9 True
aspirin-acetaminophen Drug pair 0.5 False 2.3 False
caffeine-theophylline N-methyl diff 0.8 False 2.4 False
morphine-codeine Alkaloid 39.9 False 12.0 False
ibuprofen-naproxen NSAID 17.5 False 5.6 False
ATP-ADP Nucleotide 0.5 False 2.4 False
NAD-NADH Cofactor 115.0 False 5.5 False
atorvastatin-rosuvastatin Statin 0.5 False 2.4 False
paclitaxel-docetaxel Taxane 0.5 False 2.5 False
erythromycin-azithromycin Macrolide 120.0 False 12.0 False
strychnine-quinine Alkaloid scaffold 0.5 False 2.3 False
vancomycin-self Self-match large 10000269.4 False 14.6 True
adamantane-self Symmetric 10.2 True 3.9 True
cubane-self Cage 8.5 True 3.8 True
PEG12-PEG16 Polymer 10000488.5 False 6.6 True
coronene-self PAH 25.5 True 5.1 True
guanine-keto-enol Tautomer 10.6 False 2.6 False
rdkit-1585-pair Known failure 30.0 False 8.8 False