lazar 0.0.5 → 0.0.6

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Files changed (64) hide show
  1. checksums.yaml +4 -4
  2. data/.gitignore +10 -0
  3. data/.yardopts +4 -0
  4. data/Gemfile +2 -0
  5. data/LICENSE +674 -0
  6. data/README.md +44 -0
  7. data/Rakefile +1 -0
  8. data/VERSION +1 -0
  9. data/ext/lazar/Makefile +5 -0
  10. data/java/CdkDescriptorInfo.class +0 -0
  11. data/java/CdkDescriptorInfo.java +22 -0
  12. data/java/CdkDescriptors.class +0 -0
  13. data/java/CdkDescriptors.java +141 -0
  14. data/java/Jmol.jar +0 -0
  15. data/java/JoelibDescriptorInfo.class +0 -0
  16. data/java/JoelibDescriptorInfo.java +15 -0
  17. data/java/JoelibDescriptors.class +0 -0
  18. data/java/JoelibDescriptors.java +60 -0
  19. data/java/Rakefile +15 -0
  20. data/java/cdk-1.4.19.jar +0 -0
  21. data/java/joelib2.jar +0 -0
  22. data/java/log4j.jar +0 -0
  23. data/lazar.gemspec +28 -0
  24. data/lib/SMARTS_InteLigand.txt +983 -0
  25. data/mongoid.yml +8 -0
  26. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +13553 -0
  27. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +436 -0
  28. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +568 -0
  29. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +87 -0
  30. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +978 -0
  31. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +1120 -0
  32. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +1113 -0
  33. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +850 -0
  34. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +829 -0
  35. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +1198 -0
  36. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +1505 -0
  37. data/test/data/EPAFHM.csv +618 -0
  38. data/test/data/EPAFHM.medi.csv +100 -0
  39. data/test/data/EPAFHM.mini.csv +22 -0
  40. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +581 -0
  41. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +1217 -0
  42. data/test/data/ISSCAN-multi.csv +59 -0
  43. data/test/data/LOAEL_log_mg_corrected_smiles.csv +568 -0
  44. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +568 -0
  45. data/test/data/acetaldehyde.sdf +14 -0
  46. data/test/data/boiling_points.ext.sdf +11460 -0
  47. data/test/data/cpdb_100.csv +101 -0
  48. data/test/data/hamster_carcinogenicity.csv +86 -0
  49. data/test/data/hamster_carcinogenicity.mini.bool_float.csv +11 -0
  50. data/test/data/hamster_carcinogenicity.mini.bool_int.csv +11 -0
  51. data/test/data/hamster_carcinogenicity.mini.bool_string.csv +11 -0
  52. data/test/data/hamster_carcinogenicity.mini.csv +11 -0
  53. data/test/data/hamster_carcinogenicity.ntriples +618 -0
  54. data/test/data/hamster_carcinogenicity.sdf +2805 -0
  55. data/test/data/hamster_carcinogenicity.xls +0 -0
  56. data/test/data/hamster_carcinogenicity.yaml +352 -0
  57. data/test/data/hamster_carcinogenicity_with_errors.csv +88 -0
  58. data/test/data/kazius.csv +4070 -0
  59. data/test/data/multi_cell_call.csv +1067 -0
  60. data/test/data/multi_cell_call_no_dup.csv +1057 -0
  61. data/test/data/multicolumn.csv +8 -0
  62. data/test/data/rat_feature_dataset.csv +1179 -0
  63. data/test/data/wrong_dataset.csv +8 -0
  64. metadata +108 -8

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