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hotwa
2025-11-14 18:46:03 +08:00
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macrolactone_ring_results_complete/processing_summary.csv Normal file
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version,total_sdf_files,total_data_size_gb,preprocessing_time_seconds,preprocessed_molecules,matching_time_seconds,total_processing_time_seconds,macrolactones_found,identification_success_rate,preprocessing_speed_mol_per_sec,matching_speed_mol_per_sec,total_properties,parallel_jobs_used,molecule_batch_size,fixes_applied,ring_12_count,ring_12_percentage,ring_13_count,ring_13_percentage,ring_14_count,ring_14_percentage,ring_15_count,ring_15_percentage,ring_16_count,ring_16_percentage,ring_17_count,ring_17_percentage,ring_18_count,ring_18_percentage,ring_19_count,ring_19_percentage,ring_20_count,ring_20_percentage
v3.0_complete_fix,139,84.78,7159.544938802719,31080720,2830.9597804546356,9990.504719257355,5160,0.016601932001575254,4341.158588383354,1.8227033939603812,10,128,5000,No molecule limit + Correct method + Ester validation + Molecular-level parallel,501,9.709302325581396,600,11.627906976744185,2486,48.17829457364341,135,2.616279069767442,1148,22.248062015503876,52,1.0077519379844961,152,2.945736434108527,77,1.4922480620155039,9,0.1744186046511628
1 version total_sdf_files total_data_size_gb preprocessing_time_seconds preprocessed_molecules matching_time_seconds total_processing_time_seconds macrolactones_found identification_success_rate preprocessing_speed_mol_per_sec matching_speed_mol_per_sec total_properties parallel_jobs_used molecule_batch_size fixes_applied ring_12_count ring_12_percentage ring_13_count ring_13_percentage ring_14_count ring_14_percentage ring_15_count ring_15_percentage ring_16_count ring_16_percentage ring_17_count ring_17_percentage ring_18_count ring_18_percentage ring_19_count ring_19_percentage ring_20_count ring_20_percentage
2 v3.0_complete_fix 139 84.78 7159.544938802719 31080720 2830.9597804546356 9990.504719257355 5160 0.016601932001575254 4341.158588383354 1.8227033939603812 10 128 5000 No molecule limit + Correct method + Ester validation + Molecular-level parallel 501 9.709302325581396 600 11.627906976744185 2486 48.17829457364341 135 2.616279069767442 1148 22.248062015503876 52 1.0077519379844961 152 2.945736434108527 77 1.4922480620155039 9 0.1744186046511628