toxtree 0.0.1

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  1. checksums.yaml +7 -0
  2. data/Toxtree-v2.6.13/LICENSE.txt +6 -0
  3. data/Toxtree-v2.6.13/README.txt +813 -0
  4. data/Toxtree-v2.6.13/Toxtree/Toxtree-2.6.13.jar +0 -0
  5. data/Toxtree-v2.6.13/Toxtree/example.java +41 -0
  6. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-ames-2.6.13.jar +0 -0
  7. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-biodegradation-2.6.13.jar +0 -0
  8. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-cramer-2.6.13-tests.jar +0 -0
  9. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-cramer-2.6.13.jar +0 -0
  10. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-cramer2-2.6.13.jar +0 -0
  11. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-dnabinding-2.6.13.jar +0 -0
  12. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-eye-2.6.13.jar +0 -0
  13. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-functional_groups-2.6.13.jar +0 -0
  14. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-kroes-2.6.13.jar +0 -0
  15. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-mic-2.6.13.jar +0 -0
  16. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-michaelacceptors-2.6.13.jar +0 -0
  17. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-mutant-2.6.13.jar +0 -0
  18. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-proteinbinding-2.6.13.jar +0 -0
  19. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-sicret-2.6.13.jar +0 -0
  20. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-skinsensitisation-2.6.13.jar +0 -0
  21. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-smartcyp-2.6.13.jar +0 -0
  22. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-verhaar-2.6.13.jar +0 -0
  23. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-verhaar2-2.6.13.jar +0 -0
  24. data/Toxtree-v2.6.13/Toxtree/input.txt +4 -0
  25. data/Toxtree-v2.6.13/Toxtree/result.txt +2 -0
  26. data/Toxtree-v2.6.13/Toxtree/toxtree-plugins.properties +24 -0
  27. data/Toxtree-v2.6.13/doc/Toxtree_BenigniBossaRulebase_manual.pdf +0 -0
  28. data/Toxtree-v2.6.13/doc/Toxtree_CramerExtensions_manual.pdf +0 -0
  29. data/Toxtree-v2.6.13/doc/Toxtree_START_manual.pdf +0 -0
  30. data/Toxtree-v2.6.13/doc/Toxtree_ToxMic_manual.pdf +0 -0
  31. data/Toxtree-v2.6.13/doc/Toxtree_installation_manual.pdf +0 -0
  32. data/Toxtree-v2.6.13/doc/Toxtree_user_manual.pdf +0 -0
  33. data/Toxtree-v2.6.13/doc/src/toxtree-2.6.13-javadoc.jar +0 -0
  34. data/Toxtree-v2.6.13/lib/javacpl.exe +0 -0
  35. data/Toxtree-v2.6.13/src/META-INF/MANIFEST.MF +6 -0
  36. data/Toxtree-v2.6.13/src/bodymol.inchi +398 -0
  37. data/Toxtree-v2.6.13/src/bodymol.sdf +34220 -0
  38. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/BiodgeradationRules.java +205 -0
  39. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/BiodgeradationRules.properties +7 -0
  40. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/categories/CategoryBiodegradable.java +62 -0
  41. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/categories/CategoryPersistent.java +63 -0
  42. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/categories/CategoryUnknown.java +55 -0
  43. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/positive_examples.sml +32 -0
  44. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAlcohols.java +68 -0
  45. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAldehyde.java +68 -0
  46. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAliphaticCyclicNoBranches.java +70 -0
  47. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAliphaticEther.java +67 -0
  48. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAliphaticFusedRingsNonBranched.java +79 -0
  49. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAlyphaticSulphonicAcids.java +73 -0
  50. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAminoAcids.java +70 -0
  51. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAromaticHalogen.java +76 -0
  52. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAromaticNGroups.java +72 -0
  53. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAromaticSulphonicAcid.java +70 -0
  54. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAzoGroup.java +68 -0
  55. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleCyanoGroupOnMoreThanEightAtomsChain.java +70 -0
  56. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleEpoxide.java +68 -0
  57. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleEsters.java +67 -0
  58. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleFormaldehyde.java +67 -0
  59. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleHalogenSubstitutedBranched.java +71 -0
  60. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleKetone.java +67 -0
  61. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleMoreThanTwoHydroxyOnAromaticRing.java +133 -0
  62. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleNNitroso.java +75 -0
  63. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleNitrile.java +68 -0
  64. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleOneHalogenOnUnbranched.java +135 -0
  65. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RulePhosphateEsters.java +71 -0
  66. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RulePyridineRing.java +67 -0
  67. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTerminalIsopropylNonCyclic.java +132 -0
  68. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTerminalTertButyl.java +68 -0
  69. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTertiaryAmine.java +67 -0
  70. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTriazineRing.java +68 -0
  71. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTrifluoromethyl.java +69 -0
  72. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoHalogensOnUnbranchedNonCyclic.java +137 -0
  73. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoOrMoreRings.java +99 -0
  74. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoTerminalDiaminoGroupsOnNonCyclic.java +132 -0
  75. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoTerminalDoubleBondsOnUnbranched.java +132 -0
  76. data/Toxtree-v2.6.13/src/cramer2/CramerRulesWithExtensions.java +283 -0
  77. data/Toxtree-v2.6.13/src/cramer2/CramerRulesWithExtensions.properties +10 -0
  78. data/Toxtree-v2.6.13/src/cramer2/MANIFEST.plugin +10 -0
  79. data/Toxtree-v2.6.13/src/cramer2/categories/CramerClass1.java +51 -0
  80. data/Toxtree-v2.6.13/src/cramer2/categories/CramerClass2.java +55 -0
  81. data/Toxtree-v2.6.13/src/cramer2/categories/CramerClass3.java +53 -0
  82. data/Toxtree-v2.6.13/src/cramer2/categories/CramerTreeResult.java +80 -0
  83. data/Toxtree-v2.6.13/src/cramer2/package.html +17 -0
  84. data/Toxtree-v2.6.13/src/cramer2/rules/RuleBenzeneAnalogues.java +58 -0
  85. data/Toxtree-v2.6.13/src/cramer2/rules/RuleDivalentSulphur.java +57 -0
  86. data/Toxtree-v2.6.13/src/cramer2/rules/RuleFreeABUnsaturatedHetero.java +52 -0
  87. data/Toxtree-v2.6.13/src/cramer2/rules/RuleHasOnlySaltSulphonateSulphate.java +279 -0
  88. data/Toxtree-v2.6.13/src/cramer2/rules/RuleNormalBodyConstituent.java +75 -0
  89. data/Toxtree-v2.6.13/src/cramer2/rules/RuleReadilyHydrolysedPO4.java +106 -0
  90. data/Toxtree-v2.6.13/src/cramer2/rules/RuleUnchargedOrganophosphates.java +53 -0
  91. data/Toxtree-v2.6.13/src/cramer2/rules/RuleUnchargedOrganophosphates_wrong.txt +207 -0
  92. data/Toxtree-v2.6.13/src/eye/EyeIrritationRules.java +356 -0
  93. data/Toxtree-v2.6.13/src/eye/EyeIrritationRules.properties +7 -0
  94. data/Toxtree-v2.6.13/src/eye/MANIFEST.plugin +11 -0
  95. data/Toxtree-v2.6.13/src/eye/categories/CategoryCorrosiveEye.java +45 -0
  96. data/Toxtree-v2.6.13/src/eye/categories/CategoryCorrosiveSkin.java +42 -0
  97. data/Toxtree-v2.6.13/src/eye/categories/CategoryModerateIrritation2Eye.java +42 -0
  98. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2Eye.java +46 -0
  99. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2Skin.java +46 -0
  100. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2SkinAndIrritating2Eye.java +42 -0
  101. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2SkinEye.java +45 -0
  102. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2SkinOrIrritating2Eye.java +42 -0
  103. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotIrritating2Eye.java +50 -0
  104. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotIrritatingOrCorrosive2Eye.java +49 -0
  105. data/Toxtree-v2.6.13/src/eye/categories/CategoryUnknown.java +61 -0
  106. data/Toxtree-v2.6.13/src/eye/categories/package.html +77 -0
  107. data/Toxtree-v2.6.13/src/eye/package.html +17 -0
  108. data/Toxtree-v2.6.13/src/eye/rules/Rule1.java +41 -0
  109. data/Toxtree-v2.6.13/src/eye/rules/Rule13_AliphaticMonoalcohols.java +158 -0
  110. data/Toxtree-v2.6.13/src/eye/rules/Rule14Aliphatic_glycerol_monoethers.java +52 -0
  111. data/Toxtree-v2.6.13/src/eye/rules/Rule15.java +61 -0
  112. data/Toxtree-v2.6.13/src/eye/rules/Rule16.java +69 -0
  113. data/Toxtree-v2.6.13/src/eye/rules/Rule17.java +55 -0
  114. data/Toxtree-v2.6.13/src/eye/rules/Rule18.java +54 -0
  115. data/Toxtree-v2.6.13/src/eye/rules/Rule19.java +59 -0
  116. data/Toxtree-v2.6.13/src/eye/rules/Rule20.java +53 -0
  117. data/Toxtree-v2.6.13/src/eye/rules/Rule21.java +56 -0
  118. data/Toxtree-v2.6.13/src/eye/rules/Rule22.java +57 -0
  119. data/Toxtree-v2.6.13/src/eye/rules/Rule23.java +61 -0
  120. data/Toxtree-v2.6.13/src/eye/rules/Rule24.java +128 -0
  121. data/Toxtree-v2.6.13/src/eye/rules/Rule25.java +52 -0
  122. data/Toxtree-v2.6.13/src/eye/rules/Rule26.java +57 -0
  123. data/Toxtree-v2.6.13/src/eye/rules/Rule27.java +52 -0
  124. data/Toxtree-v2.6.13/src/eye/rules/Rule28.java +53 -0
  125. data/Toxtree-v2.6.13/src/eye/rules/Rule29.java +52 -0
  126. data/Toxtree-v2.6.13/src/eye/rules/Rule30.java +60 -0
  127. data/Toxtree-v2.6.13/src/eye/rules/Rule31.java +57 -0
  128. data/Toxtree-v2.6.13/src/eye/rules/Rule32.java +56 -0
  129. data/Toxtree-v2.6.13/src/eye/rules/Rule33.java +84 -0
  130. data/Toxtree-v2.6.13/src/eye/rules/Rule34.java +58 -0
  131. data/Toxtree-v2.6.13/src/eye/rules/Rule35.java +61 -0
  132. data/Toxtree-v2.6.13/src/eye/rules/Rule36.java +56 -0
  133. data/Toxtree-v2.6.13/src/eye/rules/Rule37.java +56 -0
  134. data/Toxtree-v2.6.13/src/eye/rules/Rule38.java +156 -0
  135. data/Toxtree-v2.6.13/src/eye/rules/Rule39.java +60 -0
  136. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility.java +48 -0
  137. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility1.java +47 -0
  138. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_10_2.java +67 -0
  139. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_10_5.java +51 -0
  140. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_11_7.java +49 -0
  141. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_8_3.java +50 -0
  142. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_8_4.java +48 -0
  143. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_9_3.java +51 -0
  144. data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O.java +36 -0
  145. data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_Halogen.java +44 -0
  146. data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_N.java +45 -0
  147. data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_N_Halogen.java +40 -0
  148. data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_N_S.java +51 -0
  149. data/Toxtree-v2.6.13/src/eye/rules/RuleLipidSolubility.java +47 -0
  150. data/Toxtree-v2.6.13/src/eye/rules/RuleLipidSolubility_10_4.java +50 -0
  151. data/Toxtree-v2.6.13/src/eye/rules/RuleLipidSolubility_9_1.java +50 -0
  152. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP.java +52 -0
  153. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP1.java +49 -0
  154. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_10_1.java +48 -0
  155. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_11_4.java +43 -0
  156. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_11_5.java +47 -0
  157. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_11_6.java +45 -0
  158. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_12_4.java +41 -0
  159. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_9_4.java +47 -0
  160. data/Toxtree-v2.6.13/src/eye/rules/RuleMeltingPoint_11_2.java +44 -0
  161. data/Toxtree-v2.6.13/src/eye/rules/RuleMeltingPoint_12_3.java +48 -0
  162. data/Toxtree-v2.6.13/src/eye/rules/RuleMeltingPoint_8_1.java +49 -0
  163. data/Toxtree-v2.6.13/src/eye/rules/RuleMelting_Point_11_3.java +45 -0
  164. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight.java +53 -0
  165. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight_10_3.java +46 -0
  166. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight_11_1.java +45 -0
  167. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight_12_2.java +65 -0
  168. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight_8_2.java +46 -0
  169. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight_9_2.java +54 -0
  170. data/Toxtree-v2.6.13/src/eye/rules/RuleMolweight_12_1.java +49 -0
  171. data/Toxtree-v2.6.13/src/eye/rules/package.html +15 -0
  172. data/Toxtree-v2.6.13/src/foodmol.inchi +104 -0
  173. data/Toxtree-v2.6.13/src/foodmol.sdf +6200 -0
  174. data/Toxtree-v2.6.13/src/kroes/KroesFig1Q1.sdf +110 -0
  175. data/Toxtree-v2.6.13/src/mic/MICRules.java +260 -0
  176. data/Toxtree-v2.6.13/src/mic/MICRules.properties +5 -0
  177. data/Toxtree-v2.6.13/src/mic/categories/micronucleusClass1.java +53 -0
  178. data/Toxtree-v2.6.13/src/mic/categories/micronucleusClass2.java +53 -0
  179. data/Toxtree-v2.6.13/src/mic/rules/MICTreeResult.java +158 -0
  180. data/Toxtree-v2.6.13/src/mic/rules/PB29.java +67 -0
  181. data/Toxtree-v2.6.13/src/mic/rules/PB30.java +68 -0
  182. data/Toxtree-v2.6.13/src/mic/rules/RuleAlertsForMIC.java +47 -0
  183. data/Toxtree-v2.6.13/src/mic/rules/SA1.java +59 -0
  184. data/Toxtree-v2.6.13/src/mic/rules/SA10.java +128 -0
  185. data/Toxtree-v2.6.13/src/mic/rules/SA11.java +76 -0
  186. data/Toxtree-v2.6.13/src/mic/rules/SA12.java +71 -0
  187. data/Toxtree-v2.6.13/src/mic/rules/SA13.java +70 -0
  188. data/Toxtree-v2.6.13/src/mic/rules/SA14.java +64 -0
  189. data/Toxtree-v2.6.13/src/mic/rules/SA15.java +59 -0
  190. data/Toxtree-v2.6.13/src/mic/rules/SA16.java +61 -0
  191. data/Toxtree-v2.6.13/src/mic/rules/SA18.java +211 -0
  192. data/Toxtree-v2.6.13/src/mic/rules/SA19.java +87 -0
  193. data/Toxtree-v2.6.13/src/mic/rules/SA2.java +184 -0
  194. data/Toxtree-v2.6.13/src/mic/rules/SA21.java +66 -0
  195. data/Toxtree-v2.6.13/src/mic/rules/SA22.java +70 -0
  196. data/Toxtree-v2.6.13/src/mic/rules/SA23.java +67 -0
  197. data/Toxtree-v2.6.13/src/mic/rules/SA24.java +65 -0
  198. data/Toxtree-v2.6.13/src/mic/rules/SA25.java +110 -0
  199. data/Toxtree-v2.6.13/src/mic/rules/SA26.java +93 -0
  200. data/Toxtree-v2.6.13/src/mic/rules/SA27.java +146 -0
  201. data/Toxtree-v2.6.13/src/mic/rules/SA28.java +204 -0
  202. data/Toxtree-v2.6.13/src/mic/rules/SA28bis.java +108 -0
  203. data/Toxtree-v2.6.13/src/mic/rules/SA28ter.java +94 -0
  204. data/Toxtree-v2.6.13/src/mic/rules/SA29.java +83 -0
  205. data/Toxtree-v2.6.13/src/mic/rules/SA3.java +65 -0
  206. data/Toxtree-v2.6.13/src/mic/rules/SA30.java +63 -0
  207. data/Toxtree-v2.6.13/src/mic/rules/SA32.java +67 -0
  208. data/Toxtree-v2.6.13/src/mic/rules/SA33.java +67 -0
  209. data/Toxtree-v2.6.13/src/mic/rules/SA34.java +76 -0
  210. data/Toxtree-v2.6.13/src/mic/rules/SA35.java +67 -0
  211. data/Toxtree-v2.6.13/src/mic/rules/SA36.java +68 -0
  212. data/Toxtree-v2.6.13/src/mic/rules/SA4.java +68 -0
  213. data/Toxtree-v2.6.13/src/mic/rules/SA5.java +61 -0
  214. data/Toxtree-v2.6.13/src/mic/rules/SA6.java +64 -0
  215. data/Toxtree-v2.6.13/src/mic/rules/SA7.java +60 -0
  216. data/Toxtree-v2.6.13/src/mic/rules/SA8.java +128 -0
  217. data/Toxtree-v2.6.13/src/mic/rules/SA9.java +60 -0
  218. data/Toxtree-v2.6.13/src/michaelacceptors/MATreeResult.java +34 -0
  219. data/Toxtree-v2.6.13/src/michaelacceptors/MichaelAcceptorRules.java +186 -0
  220. data/Toxtree-v2.6.13/src/michaelacceptors/MichaelAcceptorRules.properties +6 -0
  221. data/Toxtree-v2.6.13/src/michaelacceptors/categories/CategoryMichaelAcceptor.java +43 -0
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  870. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG16.java +55 -0
  871. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG17.java +59 -0
  872. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG18.java +59 -0
  873. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG19.java +60 -0
  874. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG2.java +53 -0
  875. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG20.java +51 -0
  876. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG21.java +59 -0
  877. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG22.java +58 -0
  878. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_1.java +59 -0
  879. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_2.java +58 -0
  880. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_3.java +59 -0
  881. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_4.java +58 -0
  882. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_5.java +58 -0
  883. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_6.java +58 -0
  884. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_7.java +59 -0
  885. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_8.java +59 -0
  886. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_LS.java +59 -0
  887. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG24_1.java +59 -0
  888. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG24_2.java +58 -0
  889. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG24_3.java +58 -0
  890. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG24_LS.java +59 -0
  891. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG25.java +59 -0
  892. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG26.java +59 -0
  893. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG27.java +59 -0
  894. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG28.java +59 -0
  895. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG29.java +59 -0
  896. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG30.java +59 -0
  897. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_1.java +59 -0
  898. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_2.java +58 -0
  899. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_3.java +59 -0
  900. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_4.java +58 -0
  901. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_5.java +58 -0
  902. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_6.java +58 -0
  903. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_7.java +59 -0
  904. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_8.java +59 -0
  905. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_9.java +59 -0
  906. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_LS.java +59 -0
  907. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG32.java +59 -0
  908. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_1.java +59 -0
  909. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_2.java +58 -0
  910. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_3.java +59 -0
  911. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_4.java +58 -0
  912. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_5.java +58 -0
  913. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_6.java +58 -0
  914. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_7.java +59 -0
  915. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_8.java +59 -0
  916. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_LS.java +59 -0
  917. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG34_1.java +59 -0
  918. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG34_2.java +58 -0
  919. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG34_LS.java +59 -0
  920. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_1.java +59 -0
  921. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_10.java +59 -0
  922. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_11.java +59 -0
  923. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_12.java +59 -0
  924. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_13.java +59 -0
  925. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_2.java +59 -0
  926. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_3.java +59 -0
  927. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_4.java +59 -0
  928. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_5.java +59 -0
  929. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_6.java +59 -0
  930. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_7.java +59 -0
  931. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_8.java +59 -0
  932. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_9.java +59 -0
  933. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_LS.java +59 -0
  934. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG36.java +59 -0
  935. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_1.java +59 -0
  936. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_2.java +59 -0
  937. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_3.java +59 -0
  938. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_4.java +59 -0
  939. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_LS.java +59 -0
  940. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG38.java +59 -0
  941. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG39.java +59 -0
  942. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_1.java +58 -0
  943. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_2.java +58 -0
  944. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_LS.java +58 -0
  945. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4.java +60 -0
  946. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG40.java +59 -0
  947. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_1.java +59 -0
  948. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_2.java +59 -0
  949. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_3.java +59 -0
  950. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_4.java +59 -0
  951. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_5.java +59 -0
  952. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_LS.java +59 -0
  953. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG42.java +59 -0
  954. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG43.java +59 -0
  955. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG44.java +59 -0
  956. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG45.java +59 -0
  957. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG46_1.java +59 -0
  958. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG46_2.java +59 -0
  959. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG46_LS.java +59 -0
  960. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG47.java +59 -0
  961. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG48_1.java +59 -0
  962. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG48_2.java +59 -0
  963. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG48_LS.java +59 -0
  964. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG49.java +59 -0
  965. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4_1.java +58 -0
  966. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4_2.java +58 -0
  967. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4_LS.java +59 -0
  968. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG5.java +58 -0
  969. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_1.java +59 -0
  970. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_2.java +59 -0
  971. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_3.java +59 -0
  972. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_LS.java +59 -0
  973. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_1.java +59 -0
  974. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_2.java +59 -0
  975. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_3.java +59 -0
  976. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_LS.java +59 -0
  977. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_1.java +59 -0
  978. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_2.java +59 -0
  979. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_3.java +59 -0
  980. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_LS.java +59 -0
  981. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_1.java +59 -0
  982. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_2.java +59 -0
  983. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_3.java +59 -0
  984. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_LS.java +59 -0
  985. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG54.java +59 -0
  986. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG55.java +59 -0
  987. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG56.java +59 -0
  988. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG57.java +59 -0
  989. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG58.java +59 -0
  990. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG59.java +59 -0
  991. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG6.java +59 -0
  992. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG60.java +59 -0
  993. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG61.java +59 -0
  994. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG62.java +59 -0
  995. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG63.java +59 -0
  996. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG64.java +59 -0
  997. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG65.java +59 -0
  998. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG66.java +59 -0
  999. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG67.java +59 -0
  1000. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG68.java +59 -0
  1001. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG69.java +59 -0
  1002. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG7.java +51 -0
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  1004. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG71.java +59 -0
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  1006. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG73.java +59 -0
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  1033. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG80_1.java +59 -0
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  1059. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG9.java +59 -0
  1060. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG90.java +59 -0
  1061. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FuncTreeResult.java +154 -0
  1062. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/RuleAlertsForFunc.java +47 -0
  1063. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/Kroes1Tree.java +151 -0
  1064. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/Kroes1Tree.properties +5 -0
  1065. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/categories/NegligibleRisk.java +18 -0
  1066. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/categories/NotASafetyConcern.java +27 -0
  1067. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/categories/RequireCompoundSpecificToxicityData.java +25 -0
  1068. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule10.java +25 -0
  1069. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule11.java +24 -0
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  1264. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/EditDecisionMethodAction.java +97 -0
  1265. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/EditRuleAction.java +90 -0
  1266. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/EditTreeExplanation.java +149 -0
  1267. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/ICategoryAction.java +31 -0
  1268. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/INodeAction.java +36 -0
  1269. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/IRuleAction.java +31 -0
  1270. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/ITreeAction.java +32 -0
  1271. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/LiadMethodsListAction.java +101 -0
  1272. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/LoadAndEditTreeAction.java +121 -0
  1273. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/LoadTreeAction.java +154 -0
  1274. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/NewRuleAction.java +184 -0
  1275. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/NewTreeAction.java +89 -0
  1276. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/SaveMethodsListAction.java +118 -0
  1277. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/SaveTreeAction.java +168 -0
  1278. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/SelectAndEditTreeAction.java +116 -0
  1279. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/SelectCategoryFromListAction.java +88 -0
  1280. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/SelectNewTreeAction.java +80 -0
  1281. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/SelectTreeAction.java +88 -0
  1282. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/SetBranchAction.java +175 -0
  1283. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/SubstructureFromListAction.java +99 -0
  1284. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/SubstructuresFromFileAction.java +113 -0
  1285. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/TreeOptionsAction.java +74 -0
  1286. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/VerifyUnreachableRulesAction.java +101 -0
  1287. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/VerifyUnusedCategories.java +78 -0
  1288. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/ViewTreeAction.java +86 -0
  1289. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/package.html +16 -0
  1290. data/Toxtree-v2.6.13/src/toxtree/ui/tree/categories/CategoriesPanel.java +154 -0
  1291. data/Toxtree-v2.6.13/src/toxtree/ui/tree/categories/CategoriesTableModel.java +132 -0
  1292. data/Toxtree-v2.6.13/src/toxtree/ui/tree/categories/CategoryPanel.java +130 -0
  1293. data/Toxtree-v2.6.13/src/toxtree/ui/tree/categories/package.html +15 -0
  1294. data/Toxtree-v2.6.13/src/toxtree/ui/tree/molecule/CompoundPanel.java +215 -0
  1295. data/Toxtree-v2.6.13/src/toxtree/ui/tree/package.html +15 -0
  1296. data/Toxtree-v2.6.13/src/toxtree/ui/tree/qsar/DescriptorOptions.java +106 -0
  1297. data/Toxtree-v2.6.13/src/toxtree/ui/tree/qsar/OptionsPanel.java +181 -0
  1298. data/Toxtree-v2.6.13/src/toxtree/ui/tree/qsar/QSARModelEditor.java +140 -0
  1299. data/Toxtree-v2.6.13/src/toxtree/ui/tree/qsar/RuleQSARModelEditor.java +49 -0
  1300. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/DecisionNodesListTableModel.java +80 -0
  1301. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/RuleDeleteSubstructureAction.java +67 -0
  1302. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/RuleEditor.java +114 -0
  1303. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/RuleExampleEditAction.java +124 -0
  1304. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/RuleMoleculeEditAction.java +84 -0
  1305. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/RulePanel.java +284 -0
  1306. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/RulePropertyEditor.java +127 -0
  1307. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/RuleRangeEditor.java +138 -0
  1308. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/RuleStructuresPanel.java +122 -0
  1309. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/RuleSubstructuresEditAction.java +131 -0
  1310. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/SMARTSRuleEditor.java +272 -0
  1311. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/SmartsPanelEditor.java +367 -0
  1312. data/Toxtree-v2.6.13/src/toxtree/ui/tree/rules/SubstructureRulePanel.java +206 -0
  1313. data/Toxtree-v2.6.13/src/toxtree/ui/wizard/DecisionNodeWizard.java +531 -0
  1314. data/Toxtree-v2.6.13/src/toxtree/ui/wizard/DecisionTreeWizard.java +49 -0
  1315. data/Toxtree-v2.6.13/src/toxtree/ui/wizard/EditorPanel.java +65 -0
  1316. data/Toxtree-v2.6.13/src/toxtree/ui/wizard/ListPanelDescriptor.java +39 -0
  1317. data/Toxtree-v2.6.13/src/toxtree/ui/wizard/RadioBoxPanel.java +131 -0
  1318. data/Toxtree-v2.6.13/src/toxtree/ui/wizard/ToxTreeWizardPanelDescriptor.java +113 -0
  1319. data/Toxtree-v2.6.13/src/toxtree/ui/wizard/WizardWrapper.java +63 -0
  1320. data/Toxtree-v2.6.13/src/toxtree/ui/wizard/package.html +19 -0
  1321. data/Toxtree-v2.6.13/src/verhaar/VerhaarScheme.java +260 -0
  1322. data/Toxtree-v2.6.13/src/verhaar/VerhaarScheme.properties +7 -0
  1323. data/Toxtree-v2.6.13/src/verhaar/categories/Class1BaselineToxicity.java +42 -0
  1324. data/Toxtree-v2.6.13/src/verhaar/categories/Class2LessInertCompounds.java +42 -0
  1325. data/Toxtree-v2.6.13/src/verhaar/categories/Class3UnspecificReactivity.java +55 -0
  1326. data/Toxtree-v2.6.13/src/verhaar/categories/Class4SpecificMechanism.java +67 -0
  1327. data/Toxtree-v2.6.13/src/verhaar/categories/Class5Unknown.java +66 -0
  1328. data/Toxtree-v2.6.13/src/verhaar/categories/package.html +16 -0
  1329. data/Toxtree-v2.6.13/src/verhaar/package.html +20 -0
  1330. data/Toxtree-v2.6.13/src/verhaar/query/AromaticQueryBond.java +63 -0
  1331. data/Toxtree-v2.6.13/src/verhaar/query/FunctionalGroups.java +429 -0
  1332. data/Toxtree-v2.6.13/src/verhaar/query/OrderQueryBondAromatic.java +53 -0
  1333. data/Toxtree-v2.6.13/src/verhaar/query/QueryAssociationBond.java +88 -0
  1334. data/Toxtree-v2.6.13/src/verhaar/query/QueryUnsaturatedBond.java +100 -0
  1335. data/Toxtree-v2.6.13/src/verhaar/rules/Rule01.java +58 -0
  1336. data/Toxtree-v2.6.13/src/verhaar/rules/Rule03.java +80 -0
  1337. data/Toxtree-v2.6.13/src/verhaar/rules/Rule11.java +66 -0
  1338. data/Toxtree-v2.6.13/src/verhaar/rules/Rule13.java +52 -0
  1339. data/Toxtree-v2.6.13/src/verhaar/rules/Rule14.java +56 -0
  1340. data/Toxtree-v2.6.13/src/verhaar/rules/Rule141.java +85 -0
  1341. data/Toxtree-v2.6.13/src/verhaar/rules/Rule142.java +96 -0
  1342. data/Toxtree-v2.6.13/src/verhaar/rules/Rule143.java +123 -0
  1343. data/Toxtree-v2.6.13/src/verhaar/rules/Rule144.java +80 -0
  1344. data/Toxtree-v2.6.13/src/verhaar/rules/Rule15.java +53 -0
  1345. data/Toxtree-v2.6.13/src/verhaar/rules/Rule151.java +66 -0
  1346. data/Toxtree-v2.6.13/src/verhaar/rules/Rule152.java +109 -0
  1347. data/Toxtree-v2.6.13/src/verhaar/rules/Rule153.java +74 -0
  1348. data/Toxtree-v2.6.13/src/verhaar/rules/Rule154.java +66 -0
  1349. data/Toxtree-v2.6.13/src/verhaar/rules/Rule16.java +53 -0
  1350. data/Toxtree-v2.6.13/src/verhaar/rules/Rule161.java +75 -0
  1351. data/Toxtree-v2.6.13/src/verhaar/rules/Rule17.java +57 -0
  1352. data/Toxtree-v2.6.13/src/verhaar/rules/Rule171.java +77 -0
  1353. data/Toxtree-v2.6.13/src/verhaar/rules/Rule21.java +211 -0
  1354. data/Toxtree-v2.6.13/src/verhaar/rules/Rule22.java +56 -0
  1355. data/Toxtree-v2.6.13/src/verhaar/rules/Rule23.java +78 -0
  1356. data/Toxtree-v2.6.13/src/verhaar/rules/Rule24.java +95 -0
  1357. data/Toxtree-v2.6.13/src/verhaar/rules/Rule25.java +63 -0
  1358. data/Toxtree-v2.6.13/src/verhaar/rules/Rule31.java +82 -0
  1359. data/Toxtree-v2.6.13/src/verhaar/rules/Rule32.java +77 -0
  1360. data/Toxtree-v2.6.13/src/verhaar/rules/Rule33.java +71 -0
  1361. data/Toxtree-v2.6.13/src/verhaar/rules/Rule34.java +69 -0
  1362. data/Toxtree-v2.6.13/src/verhaar/rules/Rule35.java +69 -0
  1363. data/Toxtree-v2.6.13/src/verhaar/rules/Rule36.java +73 -0
  1364. data/Toxtree-v2.6.13/src/verhaar/rules/Rule37.java +72 -0
  1365. data/Toxtree-v2.6.13/src/verhaar/rules/Rule38.java +121 -0
  1366. data/Toxtree-v2.6.13/src/verhaar/rules/Rule4.java +97 -0
  1367. data/Toxtree-v2.6.13/src/verhaar/rules/RuleAlertsClass1.java +47 -0
  1368. data/Toxtree-v2.6.13/src/verhaar/rules/RuleAlertsClass2.java +47 -0
  1369. data/Toxtree-v2.6.13/src/verhaar/rules/RuleAlertsClass3.java +47 -0
  1370. data/Toxtree-v2.6.13/src/verhaar/rules/RuleIonicGroups.java +84 -0
  1371. data/Toxtree-v2.6.13/src/verhaar/rules/RuleLogPRange.java +96 -0
  1372. data/Toxtree-v2.6.13/src/verhaar/rules/RuleRingMainStrucSubstituents.java +38 -0
  1373. data/Toxtree-v2.6.13/src/verhaar/rules/RuleVerifyClass1Alerts.java +16 -0
  1374. data/Toxtree-v2.6.13/src/verhaar/rules/RuleVerifyClass2Alerts.java +16 -0
  1375. data/Toxtree-v2.6.13/src/verhaar/rules/RuleVerifyClass3Alerts.java +17 -0
  1376. data/Toxtree-v2.6.13/src/verhaar/rules/VerhaarTreeResult.java +57 -0
  1377. data/Toxtree-v2.6.13/src/verhaar/rules/helper/RuleAnySubstructureCounter.java +45 -0
  1378. data/Toxtree-v2.6.13/src/verhaar/rules/helper/RuleElementsCounter.java +44 -0
  1379. data/Toxtree-v2.6.13/src/verhaar/rules/helper/RuleOnlyAllowedSubstructuresCounter.java +44 -0
  1380. data/Toxtree-v2.6.13/src/verhaar/rules/package.html +15 -0
  1381. data/ext/toxtree/extconf.rb +21 -0
  1382. data/lib/toxtree.rb +91 -0
  1383. data/test/toxtree.rb +26 -0
  1384. metadata +1427 -0
@@ -0,0 +1,271 @@
1
+ package toxTree.tree;
2
+
3
+ import java.io.File;
4
+ import java.io.FileNotFoundException;
5
+ import java.io.FileOutputStream;
6
+ import java.io.OutputStream;
7
+
8
+ import toxTree.core.IDecisionCategories;
9
+ import toxTree.core.IDecisionCategory;
10
+ import toxTree.core.IDecisionMethod;
11
+ import toxTree.core.IDecisionRule;
12
+ import toxTree.core.IDecisionRuleList;
13
+ import toxTree.core.IImplementationDetails;
14
+ import toxTree.core.IProcessRule;
15
+ import toxTree.exceptions.DecisionMethodIOException;
16
+
17
+ public class ReportTreePrinter extends AbstractTreeWriter implements IProcessRule {
18
+ protected String folder="";
19
+ public ReportTreePrinter() {
20
+ super(System.out);
21
+ }
22
+ public ReportTreePrinter(OutputStream outputStream) {
23
+ super(outputStream);
24
+ }
25
+ public ReportTreePrinter(File file) throws FileNotFoundException {
26
+ super(new FileOutputStream(file));
27
+ File dir = file.getParentFile();
28
+ if (dir != null) folder = dir.getAbsolutePath();
29
+ }
30
+
31
+ public void init(IDecisionMethod tree) throws DecisionMethodIOException {
32
+ try {
33
+ writer.write("<!DOCTYPE HTML PUBLIC \"-//W3C//DTD HTML 4.01 Transitional//EN\" \"http://www.w3.org/TR/html4/loose.dtd\">");
34
+ writer.write("<html>");
35
+ writer.write("<head>");
36
+ writer.write("<meta http-equiv=\"Content-Type\" content=\"text/html;charset=UTF-8\">");
37
+ writer.write("<title>");
38
+ writer.write(tree.getTitle());
39
+ writer.write("</title>");
40
+ writer.write("</head>");
41
+ writer.write("<body>");
42
+ writer.write("<h2>");
43
+ writer.write(tree.getTitle());
44
+ writer.write("</h2>");
45
+ writer.write("<h4>");
46
+ writer.write(tree.getExplanation());
47
+ writer.write("</h4>");
48
+
49
+ IDecisionCategories c = tree.getCategories();
50
+ writer.write("<h3>");
51
+ writer.write("Categories assigned:");
52
+ writer.write("</h3>");
53
+ writer.write("<table width='95%'>");
54
+ for (int i=0; i < c.size(); i++) {
55
+ writer.write("<tr>");
56
+ writer.write("<th align='left' width='50%'>");
57
+ writer.write("<a name=\"");
58
+ writer.write(c.get(i).getName());
59
+ writer.write("\">");
60
+ writer.write(c.get(i).getName());
61
+ writer.write("</a>");
62
+ writer.write("</th>");
63
+ writer.write("<td>");
64
+ writer.write(c.get(i).getExplanation());
65
+ writer.write("</td>");
66
+
67
+ writer.write("</td>");
68
+ writer.write("</tr>");
69
+ }
70
+ writer.write("</table>");
71
+
72
+ writer.write("<h3>");
73
+ writer.write("Rules:");
74
+ writer.write("</h3>");
75
+ writer.write("<table width=\"95%\">");
76
+ writer.write("<tr><td>");
77
+ IDecisionRuleList rules = tree.getRules();
78
+ for (int i=0; i < rules.size(); i++) {
79
+ writer.write("<a href=\"#");
80
+ writer.write(rules.get(i).getNum());
81
+ writer.write("\" title=\"");
82
+ writer.write(rules.get(i).getTitle());
83
+ writer.write("\">");
84
+ writer.write(rules.get(i).getID());
85
+ writer.write("</a>");
86
+ writer.write(" ");
87
+ }
88
+ writer.write("</td></tr>");
89
+ writer.write("</table>");
90
+ writer.write("<table border=\"0\" frame=\"box\" rules=\"groups\">");
91
+ } catch (Exception x) {
92
+ throw new DecisionMethodIOException(x);
93
+ }
94
+
95
+ }
96
+ @Override
97
+ public void done() throws DecisionMethodIOException {
98
+ try {
99
+ writer.write("</table>");
100
+ writer.write("</body>");
101
+ writer.write("</html>");
102
+
103
+ } catch (Exception x) {
104
+ throw new DecisionMethodIOException(x);
105
+ } finally {
106
+ super.done();
107
+ }
108
+
109
+ }
110
+ public Object process(IDecisionMethod method, IDecisionRule rule) throws DecisionMethodIOException {
111
+ try {
112
+ writer.write("<tr><td colspan=2></td></tr>");
113
+ writer.write("<thead>");
114
+ writer.write("<tr bgcolor='#DDDDDD'>");
115
+ writer.write("<td>");
116
+ writer.write("<h4>");
117
+ writer.write("Rule ID");
118
+ writer.write("</h4>");
119
+ writer.write("</td>");
120
+ writer.write("<td>");
121
+ writer.write("<h4>");
122
+ writer.write("<a name=\"");
123
+ writer.write(rule.getNum());
124
+ writer.write("\">");
125
+ writer.write(rule.getID());
126
+ writer.write("</a>");
127
+ writer.write("</h4>");
128
+ writer.write("</td>");
129
+ writer.write("</tr>");
130
+ writer.write("</thead>");
131
+
132
+ writer.write("<tbody>");
133
+ writer.write("<tr>");
134
+ writer.write("<td>");
135
+ writer.write("<h4>");
136
+ writer.write("Title:");
137
+ writer.write("</h4>");
138
+ writer.write("</td>");
139
+ writer.write("<td>");
140
+ writer.write("<h4>");
141
+ writer.write(rule.getTitle());
142
+ writer.write("</h4>");
143
+ writer.write("</td>");
144
+ writer.write("</tr>");
145
+
146
+ final boolean[] answers = {true,false};
147
+ for (int i=0; i < answers.length;i++) {
148
+ IDecisionCategory category = method.getCategory(rule, answers[i]);
149
+ IDecisionRule nextrule = method.getBranch(rule, answers[i]);
150
+ writer.write("<tr>");
151
+ writer.write("<td>");
152
+ writer.write("If ");
153
+ if (answers[i])
154
+ writer.write("YES");
155
+ else
156
+ writer.write("NO");
157
+ writer.write("</td>");
158
+ writer.write("<td>");
159
+ if (category != null) {
160
+ writer.write("ASSIGN ");
161
+ writer.write("<a href=\"#");
162
+ writer.write(category.getName());
163
+ writer.write("\">");
164
+ writer.write("<b>");
165
+ writer.write(category.toString());
166
+ writer.write("</b>");
167
+ writer.write("</a>");
168
+ writer.write("<br>");
169
+ }
170
+ if (nextrule != null) {
171
+ writer.write("GO TO Rule ID ");
172
+ writer.write("<b>");
173
+ writer.write("<a href=\"#");
174
+ writer.write(nextrule.getNum());
175
+ writer.write("\" title=\"");
176
+ writer.write(nextrule.getTitle());
177
+ writer.write("\">");
178
+ writer.write(nextrule.getID());
179
+ writer.write("</a>");
180
+ writer.write("</b>");
181
+ writer.write("<br>");
182
+ }
183
+ //rule.getExampleMolecule(ruleResult)
184
+
185
+ writer.write("</td>");
186
+ writer.write("</tr>");
187
+
188
+ }
189
+
190
+
191
+ writer.write("<tr>");
192
+ writer.write("<th align=\"left\" valign=\"top\">");
193
+ writer.write("Explanation");
194
+ writer.write("</th>");
195
+ writer.write("<td>");
196
+ writer.write(rule.getExplanation());
197
+ writer.write("</td>");
198
+ writer.write("</tr>");
199
+
200
+ writer.write("<tr>");
201
+ writer.write("<tr>");
202
+ writer.write("<th align=\"left\" valign=\"top\">");
203
+ writer.write("Examples");
204
+ writer.write("</th>");
205
+
206
+ writer.write("<td>");
207
+ writer.write("YES");
208
+ try {
209
+ String url = writeMolecule(rule, true);
210
+ writer.write("<img src=\"");
211
+ writer.write(url);
212
+ writer.write("\" title=\"a hit\">");
213
+ } catch (Exception x) {
214
+ writer.write("N/A");
215
+ }
216
+
217
+ writer.write("NO");
218
+ try {
219
+ String url = writeMolecule(rule, false);
220
+ writer.write("<img src=\"");
221
+ writer.write(url);
222
+ writer.write("\" title=\"not a hit\">");
223
+ } catch (Exception x) {
224
+ writer.write("N/A");
225
+ }
226
+
227
+ //
228
+ writer.write("</td>");
229
+
230
+ writer.write("</tr>");
231
+
232
+ IImplementationDetails details = null;
233
+ if (rule instanceof IImplementationDetails)
234
+ details =(IImplementationDetails) rule;
235
+ if ((rule instanceof DecisionNode) &&
236
+ (((DecisionNode)rule).getRule() instanceof IImplementationDetails)
237
+ ) {
238
+ details = (IImplementationDetails) ((DecisionNode)rule).getRule();
239
+ }
240
+ if (details != null) {
241
+ writer.write("<tr>");
242
+ writer.write("<td align=\"left\" valign=\"top\">");
243
+ writer.write("<i>Implementation details<i>");
244
+ writer.write("</td>");
245
+ writer.write("<td>");
246
+ writer.write("<i>");
247
+ writer.write(details.getImplementationDetails().replaceAll("\n", "<br>"));
248
+ writer.write("</i>");
249
+ writer.write("</td>");
250
+ writer.write("</tr>");
251
+ }
252
+ writer.write("</td>");
253
+ writer.write("<td>");
254
+ writer.write("</tr>");
255
+ writer.write("</tbody>");
256
+ return null;
257
+ } catch (Exception x) {
258
+ throw new DecisionMethodIOException(x);
259
+ }
260
+
261
+ }
262
+ protected String writeMolecule(IDecisionRule rule, boolean answer) throws Exception {
263
+ String url = rule.getID()+Boolean.toString(answer)+".png";
264
+ File file = new File(folder+"/"+url);
265
+ FileOutputStream out = new FileOutputStream(file);
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+ writeMolecule(rule,answer, out);
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+ out.close();
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+ return url;
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+ }
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+
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+ }
@@ -0,0 +1,240 @@
1
+ /*
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+ Copyright Ideaconsult Ltd. (C) 2005-2007
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+
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+ Contact: nina@acad.bg
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+
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+ This program is free software; you can redistribute it and/or
7
+ modify it under the terms of the GNU General Public License
8
+ as published by the Free Software Foundation; either version 2
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+ of the License, or (at your option) any later version.
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+ All we ask is that proper credit is given for our work, which includes
11
+ - but is not limited to - adding the above copyright notice to the beginning
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+ of your source code files, and to any copyright notice that you may distribute
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+ with programs based on this work.
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+
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+ This program is distributed in the hope that it will be useful,
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+ but WITHOUT ANY WARRANTY; without even the implied warranty of
17
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18
+ GNU General Public License for more details.
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+
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+ You should have received a copy of the GNU General Public License
21
+ along with this program; if not, write to the Free Software
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+ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
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+
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+ */
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+ package toxTree.tree;
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+
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+ import java.io.Serializable;
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+
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+ import net.idea.modbcum.i.processors.IProcessor;
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+
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+ import org.openscience.cdk.interfaces.IAtomContainer;
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+ import org.openscience.cdk.renderer.selection.IChemObjectSelection;
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+
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+ import toxTree.core.IDecisionCategory;
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+ import toxTree.core.IDecisionRule;
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+
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+ /**
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+ * Stores the result of {@link IDecisionRule} application,
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+ * which contains the rule applied, the boolean result and the category assigned (if any).
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+ * @author Nina Jeliazkova
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+ * <b>Modified</b> 2005-9-2
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+ */
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+ public class RuleResult implements Serializable {
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+
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+
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+ /**
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+ * Comment for <code>serialVersionUID</code>
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+ */
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+ private static final long serialVersionUID = -7844039700306791740L;
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+ public static final String prefix = "http://localhost" ;
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+ public static final String ruleURL = String.format("%s/rule/",prefix);
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+ public static final String categoryURL = String.format("%s/category/",prefix);
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+ public static final String alertURL = String.format("%s?alerts=",prefix);
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+ public static final String resultURL = String.format("%s?parameters=",prefix);
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+
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+ protected IDecisionRule rule = null;
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+ protected boolean result = false;
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+ protected IDecisionCategory category = null;
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+ protected transient IAtomContainer molecule = null;
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+ protected boolean silent = false;
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+
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+ protected boolean web = false;
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+
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+ public boolean isWeb() {
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+ return web;
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+ }
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+ public void setWeb(boolean web) {
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+ this.web = web;
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+ }
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+ public RuleResult() {
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+ super();
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+ }
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+ public RuleResult(IDecisionRule rule, boolean result) {
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+ super();
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+ this.rule = rule;
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+ this.result = result;
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+ }
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+ public RuleResult(IDecisionRule rule, boolean result, IDecisionCategory category) {
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+ super();
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+ this.rule = rule;
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+ this.result = result;
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+ this.category = category;
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+ }
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+
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+ /**
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+ * @return Returns the result.
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+ */
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+ public boolean isResult() {
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+ return result;
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+ }
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+ /**
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+ * @param result The result to set.
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+ */
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+ public void setResult(boolean result) {
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+ this.result = result;
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+ }
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+
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+ /**
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+ * @return Returns the category.
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+ */
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+ public synchronized IDecisionCategory getCategory() {
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+ return category;
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+ }
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+ /**
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+ * @param category The category to set.
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+ */
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+ public synchronized void setCategory(IDecisionCategory category) {
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+ this.category = category;
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+ }
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+
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+ /**
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+ * @return Returns the rule.
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+ */
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+ public synchronized IDecisionRule getRule() {
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+ return rule;
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+ }
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+ /**
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+ * @param rule The rule to set.
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+ */
120
+ public synchronized void setRule(IDecisionRule rule) {
121
+ this.rule = rule;
122
+ }
123
+ public StringBuffer explain(boolean verbose) {
124
+ return explain(verbose,-1);
125
+ }
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+ protected static final String wwwAlertFormat = "%s.%s";
127
+ public StringBuffer explain(boolean verbose,int ruleIndex) {
128
+ StringBuffer b = new StringBuffer();
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+ String space = web?" ":"&nbsp;";
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+ if (!silent)
131
+ if (verbose) {
132
+ if (web) {
133
+ if (result && (rule.isImplemented()) && (rule.getSelector()!=null))
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+ b.append(String.format(wwwAlertFormat,rule.getID(),rule.getTitle()));
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+ else
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+ b.append(rule.toString());
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+ b.append(space);
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+ if (web)
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+ b.append(result?"Yes":"No");
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+ else
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+ b.append(String.format("<span style='color:%s;position:relative;font-weight: bold;'>%s</span>", result?"green":"red",result?"Yes":"No"));
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+ b.append(space);
143
+ if (category != null) {
144
+ if (web)
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+ b.append(String.format("Class %s",category.toString()));
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+ else
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+ b.append(String.format("Class&nbsp;<span style='color:black'>%s</span>",category.toString()));
148
+ } else b.append(space);
149
+ } else {
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+ b.append(String.format("<a href=\"%s%s\" title='Show rule'><img src='%s' border='0' alt='Show rule' title='Show rule'></a>",
151
+ ruleURL,rule.getTitle(),this.getClass().getResource("/toxTree/ui/tree/images/find.png").toString()));
152
+ b.append(space);
153
+
154
+ if (result && (rule.isImplemented()) && (rule.getSelector()!=null))
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+ if (ruleIndex<0)
156
+ b.append(String.format("<a href=\"%s%s\" title='Hilight structure alert'>%s</a>",alertURL,rule.getTitle(),rule.toString()));
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+ else
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+ b.append(String.format("<a href=\"%s%d\" title='Hilight structure alert'>%s</a>",resultURL,ruleIndex,rule.toString()));
159
+ else
160
+ b.append(rule.toString());
161
+ b.append(space);
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+
163
+ if (web)
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+ b.append(String.format(result?"Yes":"No"));
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+ else {
166
+ b.append(String.format("<span style='color:%s;position:relative;font-weight: bold;'>%s</span>", result?"green":"red",result?"Yes":"No"));
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+ b.append(space);
168
+ }
169
+ if (category != null) {
170
+ if (web)
171
+ b.append(String.format(category.toString()));
172
+ else
173
+ b.append(String.format("Class&nbsp;<span style='color:orange'><a href=\"%s%s\">%s</a></span>",categoryURL,category.getID(),category.toString()));
174
+ } else b.append(space);
175
+
176
+ if ((molecule != null) && (molecule.getID() != null)) {
177
+ b.append("\t");
178
+ b.append(molecule.getID());
179
+ } else b.append("\t");
180
+ }
181
+ } else {
182
+ b.append(rule.getID());
183
+ if (result) b.append("Y");
184
+ else b.append("N");
185
+ }
186
+ return b;
187
+ }
188
+ /**
189
+ * @return Returns the molecule.
190
+ */
191
+ public synchronized IAtomContainer getMolecule() {
192
+ return molecule;
193
+ }
194
+ /**
195
+ * @param molecule The molecule to set.
196
+ */
197
+ public synchronized void setMolecule(IAtomContainer molecule) {
198
+ this.molecule = molecule;
199
+ }
200
+ /**
201
+ * @return Returns the silent.
202
+ */
203
+ public synchronized boolean isSilent() {
204
+ return silent;
205
+ }
206
+ /**
207
+ * @param silent The silent to set.
208
+ */
209
+ public synchronized void setSilent(boolean silent) {
210
+ this.silent = silent;
211
+ }
212
+ /* (non-Javadoc)
213
+ * @see java.lang.Object#equals(java.lang.Object)
214
+ */
215
+ @Override
216
+ public boolean equals(Object obj) {
217
+ try {
218
+ RuleResult r = (RuleResult) obj;
219
+ return (result == r.result) &&
220
+ (rule.equals(r.rule)) &&
221
+ (
222
+ ((category == null) && (r.category==null))
223
+ || category.equals(r.category));
224
+ } catch (Exception x) {
225
+ return false;
226
+ }
227
+
228
+ }
229
+ /* (non-Javadoc)
230
+ * @see java.lang.Object#toString()
231
+ */
232
+ @Override
233
+ public String toString() {
234
+
235
+ return explain(true).toString();
236
+ }
237
+ IProcessor<IAtomContainer, IChemObjectSelection> getSelector() {
238
+ return getRule().getSelector();
239
+ }
240
+ }