1.0 KiB
1.0 KiB
| 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 |