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  1. geom/geom_iter0_part1.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  2. geom/geom_iter0_part2.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  3. geom/geom_iter0_part3.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  4. geom/geom_iter1_part1.json.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  5. geom/geom_iter1_part2.json.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  6. geom/geom_iter1_part3.json.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  7. geom/geom_iter2_part1.json.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  8. geom/geom_iter2_part2.json.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  9. geom/geom_iter2_part3.json.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  10. geom/geom_iter3_part1.json.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  11. geom/geom_iter3_part2.json.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  12. geom/geom_iter3_part3.json.jsonl.NBO.gz.pt0.pt_merged.pt +3 -0
  13. qm9/graph_construction.yaml +39 -0
  14. qm9/graphs_1.pt0.pt +3 -0
  15. qm9/graphs_1.pt0.pt_merged.pt +3 -0
  16. qm9/graphs_1.pt1.pt +3 -0
  17. qm9/graphs_1.pt1.pt_merged.pt +3 -0
  18. qm9/graphs_2.pt0.pt +3 -0
  19. qm9/graphs_2.pt0.pt_merged.pt +3 -0
  20. qm9/graphs_2.pt1.pt +3 -0
  21. qm9/graphs_2.pt1.pt_merged.pt +3 -0
  22. qm9/graphs_3.pt0.pt +3 -0
  23. qm9/graphs_3.pt0.pt_merged.pt +3 -0
  24. qm9/graphs_3.pt1.pt +3 -0
  25. qm9/graphs_3.pt1.pt_merged.pt +3 -0
  26. qm9/graphs_4.pt0.pt +3 -0
  27. qm9/graphs_4.pt0.pt_merged.pt +3 -0
  28. qm9/graphs_4.pt1.pt +3 -0
  29. qm9/graphs_4.pt1.pt_merged.pt +3 -0
  30. qm9/graphs_5.pt0.pt +3 -0
  31. qm9/graphs_5.pt0.pt_merged.pt +3 -0
  32. qm9/graphs_5.pt1.pt +3 -0
  33. qm9/graphs_5.pt1.pt_merged.pt +3 -0
  34. qm9/graphs_6.pt0.pt +3 -0
  35. qm9/graphs_6.pt0.pt_merged.pt +3 -0
  36. qm9/graphs_6.pt1.pt +3 -0
  37. qm9/graphs_6.pt1.pt_merged.pt +3 -0
  38. qm9/graphs_6.pt2.pt +3 -0
  39. qm9/graphs_6.pt2.pt_merged.pt +3 -0
  40. qm9/graphs_6.pt3.pt +3 -0
  41. qm9/graphs_6.pt3.pt_merged.pt +3 -0
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+ target_calculation:
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+ p_threshold: 90
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+ lone_pair_descriptors:
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+ p_threshold: 80
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+ atoms:
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