toxtree 0.0.1

Sign up to get free protection for your applications and to get access to all the features.
Files changed (1384) hide show
  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
  222. data/Toxtree-v2.6.13/src/michaelacceptors/categories/CategoryUnknown.java +49 -0
  223. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule1.java +42 -0
  224. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule10A.java +26 -0
  225. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule10B.java +25 -0
  226. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule11.java +26 -0
  227. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule12A.java +26 -0
  228. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule12B.java +25 -0
  229. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule13A.java +24 -0
  230. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule13B.java +27 -0
  231. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule14.java +25 -0
  232. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule2.java +37 -0
  233. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule3.java +32 -0
  234. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule4A.java +28 -0
  235. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule4B.java +28 -0
  236. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule5.java +29 -0
  237. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule6.java +26 -0
  238. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule7.java +26 -0
  239. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule8.java +26 -0
  240. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule9A.java +24 -0
  241. data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule9B.java +27 -0
  242. data/Toxtree-v2.6.13/src/mutant/BB_CarcMutRules.java +375 -0
  243. data/Toxtree-v2.6.13/src/mutant/BB_CarcMutRules.properties +9 -0
  244. data/Toxtree-v2.6.13/src/mutant/categories/CategoryCarcinogen.java +47 -0
  245. data/Toxtree-v2.6.13/src/mutant/categories/CategoryError.java +18 -0
  246. data/Toxtree-v2.6.13/src/mutant/categories/CategoryMutagenTA100.java +48 -0
  247. data/Toxtree-v2.6.13/src/mutant/categories/CategoryNoGenotoxicAlert.java +52 -0
  248. data/Toxtree-v2.6.13/src/mutant/categories/CategoryNoNongenotoxicAlert.java +51 -0
  249. data/Toxtree-v2.6.13/src/mutant/categories/CategoryNonMutagen.java +45 -0
  250. data/Toxtree-v2.6.13/src/mutant/categories/CategoryNotCarcinogen.java +47 -0
  251. data/Toxtree-v2.6.13/src/mutant/categories/CategoryPositiveAlertGenotoxic.java +50 -0
  252. data/Toxtree-v2.6.13/src/mutant/categories/CategoryPositiveAlertNongenotoxic.java +50 -0
  253. data/Toxtree-v2.6.13/src/mutant/categories/MutantCategory.java +65 -0
  254. data/Toxtree-v2.6.13/src/mutant/categories/QSARApplicable.java +51 -0
  255. data/Toxtree-v2.6.13/src/mutant/descriptors/AromaticAmineSubstituentsDescriptor.java +584 -0
  256. data/Toxtree-v2.6.13/src/mutant/descriptors/DescriptorBridgedBiphenyl.java +45 -0
  257. data/Toxtree-v2.6.13/src/mutant/descriptors/DescriptorHasNO2Group.java +66 -0
  258. data/Toxtree-v2.6.13/src/mutant/descriptors/DescriptorIDist.java +152 -0
  259. data/Toxtree-v2.6.13/src/mutant/descriptors/DescriptorIsAniline.java +122 -0
  260. data/Toxtree-v2.6.13/src/mutant/descriptors/DescriptorMolarRefractivity.java +73 -0
  261. data/Toxtree-v2.6.13/src/mutant/descriptors/DescriptorStructurePresence.java +149 -0
  262. data/Toxtree-v2.6.13/src/mutant/descriptors/SubstituentExtractor.java +234 -0
  263. data/Toxtree-v2.6.13/src/mutant/descriptors/SubstituentPosition.java +63 -0
  264. data/Toxtree-v2.6.13/src/mutant/descriptors/SubstituentsDescriptor.java +115 -0
  265. data/Toxtree-v2.6.13/src/mutant/descriptors/whim_weights.txt +39 -0
  266. data/Toxtree-v2.6.13/src/mutant/rules/MutantTreeResult.java +348 -0
  267. data/Toxtree-v2.6.13/src/mutant/rules/QSAR6Applicable.java +162 -0
  268. data/Toxtree-v2.6.13/src/mutant/rules/RuleABUnsaturatedAldehyde.java +67 -0
  269. data/Toxtree-v2.6.13/src/mutant/rules/RuleAlertsForCarcinogenicity.java +47 -0
  270. data/Toxtree-v2.6.13/src/mutant/rules/RuleAlertsForGenotoxicCarcinogenicity.java +47 -0
  271. data/Toxtree-v2.6.13/src/mutant/rules/RuleAlertsNongenotoxicCarcinogenicity.java +54 -0
  272. data/Toxtree-v2.6.13/src/mutant/rules/RuleAromaticAmineNoSulfonicGroup.java +144 -0
  273. data/Toxtree-v2.6.13/src/mutant/rules/RuleAromaticDiazo.java +98 -0
  274. data/Toxtree-v2.6.13/src/mutant/rules/RuleDACancerogenicityAromaticAmines.java +217 -0
  275. data/Toxtree-v2.6.13/src/mutant/rules/RuleDAMutagenicityABUnsaturatedAldehydes.java +189 -0
  276. data/Toxtree-v2.6.13/src/mutant/rules/RuleDAMutagenicityAromaticAmines.java +239 -0
  277. data/Toxtree-v2.6.13/src/mutant/rules/RuleDerivedAromaticAmines.java +166 -0
  278. data/Toxtree-v2.6.13/src/mutant/rules/SA10_gen.java +127 -0
  279. data/Toxtree-v2.6.13/src/mutant/rules/SA11_gen.java +80 -0
  280. data/Toxtree-v2.6.13/src/mutant/rules/SA12_gen.java +68 -0
  281. data/Toxtree-v2.6.13/src/mutant/rules/SA13_gen.java +66 -0
  282. data/Toxtree-v2.6.13/src/mutant/rules/SA14_gen.java +61 -0
  283. data/Toxtree-v2.6.13/src/mutant/rules/SA15_gen.java +55 -0
  284. data/Toxtree-v2.6.13/src/mutant/rules/SA16_gen.java +57 -0
  285. data/Toxtree-v2.6.13/src/mutant/rules/SA17_nogen.java +76 -0
  286. data/Toxtree-v2.6.13/src/mutant/rules/SA18_gen.java +187 -0
  287. data/Toxtree-v2.6.13/src/mutant/rules/SA19_gen.java +71 -0
  288. data/Toxtree-v2.6.13/src/mutant/rules/SA1_gen.java +57 -0
  289. data/Toxtree-v2.6.13/src/mutant/rules/SA20_nogen.java +139 -0
  290. data/Toxtree-v2.6.13/src/mutant/rules/SA21_gen.java +66 -0
  291. data/Toxtree-v2.6.13/src/mutant/rules/SA22_gen.java +69 -0
  292. data/Toxtree-v2.6.13/src/mutant/rules/SA23_gen.java +62 -0
  293. data/Toxtree-v2.6.13/src/mutant/rules/SA24_gen.java +60 -0
  294. data/Toxtree-v2.6.13/src/mutant/rules/SA25_gen.java +104 -0
  295. data/Toxtree-v2.6.13/src/mutant/rules/SA26_gen.java +79 -0
  296. data/Toxtree-v2.6.13/src/mutant/rules/SA27_gen.java +131 -0
  297. data/Toxtree-v2.6.13/src/mutant/rules/SA28_gen.java +169 -0
  298. data/Toxtree-v2.6.13/src/mutant/rules/SA28bis_gen.java +92 -0
  299. data/Toxtree-v2.6.13/src/mutant/rules/SA28ter_gen.java +88 -0
  300. data/Toxtree-v2.6.13/src/mutant/rules/SA29_gen.java +78 -0
  301. data/Toxtree-v2.6.13/src/mutant/rules/SA2_gen.java +156 -0
  302. data/Toxtree-v2.6.13/src/mutant/rules/SA30_gen.java +63 -0
  303. data/Toxtree-v2.6.13/src/mutant/rules/SA31a_nogen.java +202 -0
  304. data/Toxtree-v2.6.13/src/mutant/rules/SA31b_nogen.java +64 -0
  305. data/Toxtree-v2.6.13/src/mutant/rules/SA31c_nogen.java +46 -0
  306. data/Toxtree-v2.6.13/src/mutant/rules/SA37_gen.java +59 -0
  307. data/Toxtree-v2.6.13/src/mutant/rules/SA38_gen.java +58 -0
  308. data/Toxtree-v2.6.13/src/mutant/rules/SA39_gen_and_nogen.java +59 -0
  309. data/Toxtree-v2.6.13/src/mutant/rules/SA3_gen.java +61 -0
  310. data/Toxtree-v2.6.13/src/mutant/rules/SA40_nogen.java +59 -0
  311. data/Toxtree-v2.6.13/src/mutant/rules/SA41_nogen.java +59 -0
  312. data/Toxtree-v2.6.13/src/mutant/rules/SA42_nogen.java +58 -0
  313. data/Toxtree-v2.6.13/src/mutant/rules/SA43_nogen.java +57 -0
  314. data/Toxtree-v2.6.13/src/mutant/rules/SA44_nogen.java +61 -0
  315. data/Toxtree-v2.6.13/src/mutant/rules/SA45_nogen.java +58 -0
  316. data/Toxtree-v2.6.13/src/mutant/rules/SA46_nogen.java +59 -0
  317. data/Toxtree-v2.6.13/src/mutant/rules/SA47_nogen.java +60 -0
  318. data/Toxtree-v2.6.13/src/mutant/rules/SA48_nogen.java +58 -0
  319. data/Toxtree-v2.6.13/src/mutant/rules/SA49_nogen.java +60 -0
  320. data/Toxtree-v2.6.13/src/mutant/rules/SA4_gen.java +63 -0
  321. data/Toxtree-v2.6.13/src/mutant/rules/SA50_nogen.java +59 -0
  322. data/Toxtree-v2.6.13/src/mutant/rules/SA51_nogen.java +58 -0
  323. data/Toxtree-v2.6.13/src/mutant/rules/SA52_nogen.java +57 -0
  324. data/Toxtree-v2.6.13/src/mutant/rules/SA53_nogen.java +61 -0
  325. data/Toxtree-v2.6.13/src/mutant/rules/SA54_nogen.java +58 -0
  326. data/Toxtree-v2.6.13/src/mutant/rules/SA55_nogen.java +59 -0
  327. data/Toxtree-v2.6.13/src/mutant/rules/SA56_nogen.java +59 -0
  328. data/Toxtree-v2.6.13/src/mutant/rules/SA5_gen.java +58 -0
  329. data/Toxtree-v2.6.13/src/mutant/rules/SA6_gen.java +61 -0
  330. data/Toxtree-v2.6.13/src/mutant/rules/SA7_gen.java +56 -0
  331. data/Toxtree-v2.6.13/src/mutant/rules/SA8_gen.java +121 -0
  332. data/Toxtree-v2.6.13/src/mutant/rules/SA9_gen.java +54 -0
  333. data/Toxtree-v2.6.13/src/mutant/rules/SMARTSGroup.java +60 -0
  334. data/Toxtree-v2.6.13/src/mutant/rules/SMARTSgroups.java +56 -0
  335. data/Toxtree-v2.6.13/src/mutant/rules/UserInputABUnsaturatedAldehyde.java +24 -0
  336. data/Toxtree-v2.6.13/src/mutant/rules/UserInputAromaticAmine.java +47 -0
  337. data/Toxtree-v2.6.13/src/mutant/rules/VerifyAlertsGenotoxic.java +42 -0
  338. data/Toxtree-v2.6.13/src/mutant/rules/VerifyAlertsNongenotoxic.java +42 -0
  339. data/Toxtree-v2.6.13/src/sicret/SicretRules.java +357 -0
  340. data/Toxtree-v2.6.13/src/sicret/SicretRules.properties +9 -0
  341. data/Toxtree-v2.6.13/src/sicret/categories/CategoryCorrosive.java +47 -0
  342. data/Toxtree-v2.6.13/src/sicret/categories/CategoryIrritating.java +46 -0
  343. data/Toxtree-v2.6.13/src/sicret/categories/CategoryIrritatingOrCorrosive.java +28 -0
  344. data/Toxtree-v2.6.13/src/sicret/categories/CategoryNotCorrosive.java +47 -0
  345. data/Toxtree-v2.6.13/src/sicret/categories/CategoryNotIrritating.java +46 -0
  346. data/Toxtree-v2.6.13/src/sicret/categories/CategoryNotIrritatingOrCorrosive.java +49 -0
  347. data/Toxtree-v2.6.13/src/sicret/categories/CategoryUnknown.java +60 -0
  348. data/Toxtree-v2.6.13/src/sicret/categories/package.html +16 -0
  349. data/Toxtree-v2.6.13/src/sicret/package.html +17 -0
  350. data/Toxtree-v2.6.13/src/sicret/rules/Rule11.java +42 -0
  351. data/Toxtree-v2.6.13/src/sicret/rules/Rule12.java +44 -0
  352. data/Toxtree-v2.6.13/src/sicret/rules/Rule13.java +47 -0
  353. data/Toxtree-v2.6.13/src/sicret/rules/Rule14.java +45 -0
  354. data/Toxtree-v2.6.13/src/sicret/rules/Rule15.java +47 -0
  355. data/Toxtree-v2.6.13/src/sicret/rules/Rule16.java +41 -0
  356. data/Toxtree-v2.6.13/src/sicret/rules/Rule17.java +42 -0
  357. data/Toxtree-v2.6.13/src/sicret/rules/Rule18.java +45 -0
  358. data/Toxtree-v2.6.13/src/sicret/rules/Rule19.java +47 -0
  359. data/Toxtree-v2.6.13/src/sicret/rules/Rule20.java +44 -0
  360. data/Toxtree-v2.6.13/src/sicret/rules/Rule21.java +54 -0
  361. data/Toxtree-v2.6.13/src/sicret/rules/Rule22.java +45 -0
  362. data/Toxtree-v2.6.13/src/sicret/rules/Rule23.java +47 -0
  363. data/Toxtree-v2.6.13/src/sicret/rules/Rule24.java +48 -0
  364. data/Toxtree-v2.6.13/src/sicret/rules/Rule25.java +46 -0
  365. data/Toxtree-v2.6.13/src/sicret/rules/Rule26.java +47 -0
  366. data/Toxtree-v2.6.13/src/sicret/rules/Rule27.java +47 -0
  367. data/Toxtree-v2.6.13/src/sicret/rules/Rule28.java +42 -0
  368. data/Toxtree-v2.6.13/src/sicret/rules/Rule29.java +46 -0
  369. data/Toxtree-v2.6.13/src/sicret/rules/Rule30.java +48 -0
  370. data/Toxtree-v2.6.13/src/sicret/rules/Rule4.java +46 -0
  371. data/Toxtree-v2.6.13/src/sicret/rules/Rule8.java +44 -0
  372. data/Toxtree-v2.6.13/src/sicret/rules/Rule9.java +46 -0
  373. data/Toxtree-v2.6.13/src/sicret/rules/RuleA_Lactams.java +55 -0
  374. data/Toxtree-v2.6.13/src/sicret/rules/RuleAcidAnhydrides.java +71 -0
  375. data/Toxtree-v2.6.13/src/sicret/rules/RuleAcidImides.java +55 -0
  376. data/Toxtree-v2.6.13/src/sicret/rules/RuleAcrylicAcids.java +74 -0
  377. data/Toxtree-v2.6.13/src/sicret/rules/RuleAcrylicAndMethacrylicEsters.java +71 -0
  378. data/Toxtree-v2.6.13/src/sicret/rules/RuleAldehydes.java +53 -0
  379. data/Toxtree-v2.6.13/src/sicret/rules/RuleAliphaticSaturatedAcidsAndHalogenatedAcids.java +63 -0
  380. data/Toxtree-v2.6.13/src/sicret/rules/RuleAlkylAlkanolAmines.java +53 -0
  381. data/Toxtree-v2.6.13/src/sicret/rules/RuleAlphaAlkynes.java +53 -0
  382. data/Toxtree-v2.6.13/src/sicret/rules/RuleAlphaHalogenatedAmidesAndThioamides.java +56 -0
  383. data/Toxtree-v2.6.13/src/sicret/rules/RuleAqueousSolubility.java +48 -0
  384. data/Toxtree-v2.6.13/src/sicret/rules/RuleAromaticAmines.java +77 -0
  385. data/Toxtree-v2.6.13/src/sicret/rules/RuleBenzylHalides.java +54 -0
  386. data/Toxtree-v2.6.13/src/sicret/rules/RuleBetaLactones.java +54 -0
  387. data/Toxtree-v2.6.13/src/sicret/rules/RuleC10_C20AliphaticAlcohols.java +108 -0
  388. data/Toxtree-v2.6.13/src/sicret/rules/RuleCarbamoylHalide.java +80 -0
  389. data/Toxtree-v2.6.13/src/sicret/rules/RuleCatecholsResorcinolsHydroquinones.java +73 -0
  390. data/Toxtree-v2.6.13/src/sicret/rules/RuleDi_Tri_Nitrobenzenes.java +76 -0
  391. data/Toxtree-v2.6.13/src/sicret/rules/RuleEpoxides.java +51 -0
  392. data/Toxtree-v2.6.13/src/sicret/rules/RuleEthyleneGlycolEthers.java +59 -0
  393. data/Toxtree-v2.6.13/src/sicret/rules/RuleHalogenatedAlkanesAndAlkenes.java +62 -0
  394. data/Toxtree-v2.6.13/src/sicret/rules/RuleHalonitrobenzene.java +76 -0
  395. data/Toxtree-v2.6.13/src/sicret/rules/RuleHasOnlyC_H_O.java +77 -0
  396. data/Toxtree-v2.6.13/src/sicret/rules/RuleHasOnlyC_H_O_Halogen.java +54 -0
  397. data/Toxtree-v2.6.13/src/sicret/rules/RuleHasOnlyC_H_O_N.java +52 -0
  398. data/Toxtree-v2.6.13/src/sicret/rules/RuleHasOnlyC_H_O_N_Halogen.java +92 -0
  399. data/Toxtree-v2.6.13/src/sicret/rules/RuleHasOnlyC_H_O_N_S.java +62 -0
  400. data/Toxtree-v2.6.13/src/sicret/rules/RuleHydroPeroxides.java +55 -0
  401. data/Toxtree-v2.6.13/src/sicret/rules/RuleKetenes.java +53 -0
  402. data/Toxtree-v2.6.13/src/sicret/rules/RuleKetones.java +55 -0
  403. data/Toxtree-v2.6.13/src/sicret/rules/RuleLactonesFusedOrUnsaturated.java +84 -0
  404. data/Toxtree-v2.6.13/src/sicret/rules/RuleLipidSolubility.java +45 -0
  405. data/Toxtree-v2.6.13/src/sicret/rules/RuleLogP.java +100 -0
  406. data/Toxtree-v2.6.13/src/sicret/rules/RuleMeltingPoint.java +54 -0
  407. data/Toxtree-v2.6.13/src/sicret/rules/RuleMolWeight.java +67 -0
  408. data/Toxtree-v2.6.13/src/sicret/rules/RuleOandPQuinones.java +78 -0
  409. data/Toxtree-v2.6.13/src/sicret/rules/RulePhenols.java +65 -0
  410. data/Toxtree-v2.6.13/src/sicret/rules/RuleQuaternaryOrganicAmmoniumAndPhosphoniumSalts.java +85 -0
  411. data/Toxtree-v2.6.13/src/sicret/rules/RuleSurfaceTension.java +52 -0
  412. data/Toxtree-v2.6.13/src/sicret/rules/RuleTriAndTetraHalogenatedBenzenes.java +70 -0
  413. data/Toxtree-v2.6.13/src/sicret/rules/RuleVapourPressure.java +53 -0
  414. data/Toxtree-v2.6.13/src/sicret/rules/package.html +15 -0
  415. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleAlcohol.java +24 -0
  416. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleAldehyde.java +25 -0
  417. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleAlkylAldehyde.java +25 -0
  418. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleAlkylHydrazine.java +27 -0
  419. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleAlkylPhosphonate.java +28 -0
  420. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleAmine.java +25 -0
  421. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleAromaticAldehyde.java +26 -0
  422. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleAromaticAzo.java +27 -0
  423. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleAromaticNitro.java +26 -0
  424. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleArylMethylHalide.java +26 -0
  425. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleAziridine.java +26 -0
  426. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleAzo.java +25 -0
  427. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleBenzene.java +36 -0
  428. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleEpoxide.java +25 -0
  429. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleEther.java +25 -0
  430. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleFuran.java +25 -0
  431. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleHalide.java +31 -0
  432. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleHeterocycle.java +36 -0
  433. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleHydrazine.java +26 -0
  434. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleIminomethyl.java +25 -0
  435. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleKetone.java +25 -0
  436. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleNChloramine.java +29 -0
  437. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleNHydroxy.java +26 -0
  438. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleNMethylol.java +29 -0
  439. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleNOxide.java +28 -0
  440. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleNitro.java +25 -0
  441. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleNitrogenMustard.java +25 -0
  442. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleNitrosamine.java +27 -0
  443. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleNitroso.java +25 -0
  444. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleNucleosides.java +30 -0
  445. data/Toxtree-v2.6.13/src/structurefeatures/rules/RulePhosphoricGroups.java +29 -0
  446. data/Toxtree-v2.6.13/src/structurefeatures/rules/RulePropiolactone.java +25 -0
  447. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleUrethaneDerivatives.java +26 -0
  448. data/Toxtree-v2.6.13/src/structurefeatures/rules/RuleprimaryAlkylHalide.java +29 -0
  449. data/Toxtree-v2.6.13/src/substituents.sdf +16605 -0
  450. data/Toxtree-v2.6.13/src/toxTree/apps/AbstractApplication.java +179 -0
  451. data/Toxtree-v2.6.13/src/toxTree/apps/CompoundMethodApplication.java +139 -0
  452. data/Toxtree-v2.6.13/src/toxTree/apps/ToxTreeApp.java +246 -0
  453. data/Toxtree-v2.6.13/src/toxTree/apps/ToxtreeHeadless.java +120 -0
  454. data/Toxtree-v2.6.13/src/toxTree/apps/ToxtreeOptions.java +185 -0
  455. data/Toxtree-v2.6.13/src/toxTree/apps/toxForest/ToxForestActions.java +51 -0
  456. data/Toxtree-v2.6.13/src/toxTree/apps/toxForest/ToxForestApp.java +208 -0
  457. data/Toxtree-v2.6.13/src/toxTree/apps/toxForest/ToxForestCompoundPanel.java +74 -0
  458. data/Toxtree-v2.6.13/src/toxTree/apps/toxForest/ToxForestData.java +100 -0
  459. data/Toxtree-v2.6.13/src/toxTree/apps/toxForest/ToxForestDataModule.java +229 -0
  460. data/Toxtree-v2.6.13/src/toxTree/apps/toxForest/ToxForestDataModulePanel.java +306 -0
  461. data/Toxtree-v2.6.13/src/toxTree/config/help/bird.gif +0 -0
  462. data/Toxtree-v2.6.13/src/toxTree/config/help/titlepage.html +245 -0
  463. data/Toxtree-v2.6.13/src/toxTree/config/help/toxTree.css +136 -0
  464. data/Toxtree-v2.6.13/src/toxTree/config/help/toxTree.hs +36 -0
  465. data/Toxtree-v2.6.13/src/toxTree/config/help/toxTree.html +189 -0
  466. data/Toxtree-v2.6.13/src/toxTree/config/help/toxTree.jhm +12 -0
  467. data/Toxtree-v2.6.13/src/toxTree/config/help/toxTreeTOC.xml +14 -0
  468. data/Toxtree-v2.6.13/src/toxTree/config/log4.console +13 -0
  469. data/Toxtree-v2.6.13/src/toxTree/config/log4.properties +12 -0
  470. data/Toxtree-v2.6.13/src/toxTree/config/reactions/reaction-hydrolize-C(dO)O.cml +61 -0
  471. data/Toxtree-v2.6.13/src/toxTree/config/reactions/reaction-hydrolize-C(dO)S.cml +61 -0
  472. data/Toxtree-v2.6.13/src/toxTree/config/reactions/reaction-hydrolize-C(dS)O.cml +61 -0
  473. data/Toxtree-v2.6.13/src/toxTree/config/reactions/reaction-hydrolize-C(dS)S.cml +61 -0
  474. data/Toxtree-v2.6.13/src/toxTree/config/reactions/reaction-hydrolize-P(dO)(O)(O)O.cml +72 -0
  475. data/Toxtree-v2.6.13/src/toxTree/config/reactions/reaction-hydrolize-P(dO)(O)(O)OX.cml +82 -0
  476. data/Toxtree-v2.6.13/src/toxTree/config/reactions/reaction-hydrolize-S(dO)(dO)O.cml +64 -0
  477. data/Toxtree-v2.6.13/src/toxTree/config/reactions/reaction-metabolize-CdC.cml +61 -0
  478. data/Toxtree-v2.6.13/src/toxTree/config/reactions/reaction-metabolize-NdN.cml +56 -0
  479. data/Toxtree-v2.6.13/src/toxTree/config/reactions/reaction-metabolize-Npd.cml +64 -0
  480. data/Toxtree-v2.6.13/src/toxTree/config/reactions/reaction-metabolize-R-N.cml +52 -0
  481. data/Toxtree-v2.6.13/src/toxTree/core/ConnectionMatrix.java +58 -0
  482. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionCategories.java +47 -0
  483. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionCategory.java +56 -0
  484. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionCategoryEditor.java +31 -0
  485. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionInteractive.java +117 -0
  486. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionMethod.java +95 -0
  487. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionMethodEditor.java +44 -0
  488. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionMethodPrority.java +29 -0
  489. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionMethodsList.java +41 -0
  490. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionResult.java +94 -0
  491. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionRule.java +152 -0
  492. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionRuleEditor.java +43 -0
  493. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionRuleList.java +42 -0
  494. data/Toxtree-v2.6.13/src/toxTree/core/IDecisionTransition.java +36 -0
  495. data/Toxtree-v2.6.13/src/toxTree/core/IDescriptorBased.java +37 -0
  496. data/Toxtree-v2.6.13/src/toxTree/core/IFilteredMolecules.java +48 -0
  497. data/Toxtree-v2.6.13/src/toxTree/core/IImplementationDetails.java +5 -0
  498. data/Toxtree-v2.6.13/src/toxTree/core/IMetaboliteGenerator.java +11 -0
  499. data/Toxtree-v2.6.13/src/toxTree/core/IMoleculesIterator.java +73 -0
  500. data/Toxtree-v2.6.13/src/toxTree/core/IProcessRule.java +35 -0
  501. data/Toxtree-v2.6.13/src/toxTree/core/IProgressStatus.java +36 -0
  502. data/Toxtree-v2.6.13/src/toxTree/core/IRuleRange.java +36 -0
  503. data/Toxtree-v2.6.13/src/toxTree/core/IRuleSubstructures.java +76 -0
  504. data/Toxtree-v2.6.13/src/toxTree/core/IRuleValue.java +35 -0
  505. data/Toxtree-v2.6.13/src/toxTree/core/IToxTreeEditor.java +41 -0
  506. data/Toxtree-v2.6.13/src/toxTree/core/Introspection.java +608 -0
  507. data/Toxtree-v2.6.13/src/toxTree/core/SmartElementsList.java +124 -0
  508. data/Toxtree-v2.6.13/src/toxTree/core/ToxTreeClassLoader.java +65 -0
  509. data/Toxtree-v2.6.13/src/toxTree/core/ToxTreeDescriptor.java +125 -0
  510. data/Toxtree-v2.6.13/src/toxTree/core/ToxTreeObjectInputStream.java +73 -0
  511. data/Toxtree-v2.6.13/src/toxTree/core/ToxTreePackageEntries.java +54 -0
  512. data/Toxtree-v2.6.13/src/toxTree/core/ToxTreePackageEntry.java +75 -0
  513. data/Toxtree-v2.6.13/src/toxTree/core/XMLSerializable.java +53 -0
  514. data/Toxtree-v2.6.13/src/toxTree/core/package.html +46 -0
  515. data/Toxtree-v2.6.13/src/toxTree/data/AbstractFilter.java +135 -0
  516. data/Toxtree-v2.6.13/src/toxTree/data/CategoryFilter.java +41 -0
  517. data/Toxtree-v2.6.13/src/toxTree/data/IMoleculeLookup.java +36 -0
  518. data/Toxtree-v2.6.13/src/toxTree/data/IObjectFilter.java +38 -0
  519. data/Toxtree-v2.6.13/src/toxTree/data/IPropertyFilter.java +34 -0
  520. data/Toxtree-v2.6.13/src/toxTree/data/ListOfAtomContainers.java +248 -0
  521. data/Toxtree-v2.6.13/src/toxTree/data/MoleculesFile.java +487 -0
  522. data/Toxtree-v2.6.13/src/toxTree/data/MoleculesIterator.java +439 -0
  523. data/Toxtree-v2.6.13/src/toxTree/data/ObjectPropertyFilter.java +210 -0
  524. data/Toxtree-v2.6.13/src/toxTree/data/SortedPropertyList.java +177 -0
  525. data/Toxtree-v2.6.13/src/toxTree/data/package.html +13 -0
  526. data/Toxtree-v2.6.13/src/toxTree/exceptions/DCategoryUnknown.java +84 -0
  527. data/Toxtree-v2.6.13/src/toxTree/exceptions/DMethodNotAssigned.java +85 -0
  528. data/Toxtree-v2.6.13/src/toxTree/exceptions/DRuleException.java +82 -0
  529. data/Toxtree-v2.6.13/src/toxTree/exceptions/DRuleNotImplemented.java +83 -0
  530. data/Toxtree-v2.6.13/src/toxTree/exceptions/DRulePropertyNotAvailable.java +76 -0
  531. data/Toxtree-v2.6.13/src/toxTree/exceptions/DecisionMethodException.java +77 -0
  532. data/Toxtree-v2.6.13/src/toxTree/exceptions/DecisionMethodIOException.java +73 -0
  533. data/Toxtree-v2.6.13/src/toxTree/exceptions/DecisionResultException.java +85 -0
  534. data/Toxtree-v2.6.13/src/toxTree/exceptions/DecisionResultIOException.java +78 -0
  535. data/Toxtree-v2.6.13/src/toxTree/exceptions/DecisionResultUIDException.java +76 -0
  536. data/Toxtree-v2.6.13/src/toxTree/exceptions/DesisionMethodUIDException.java +75 -0
  537. data/Toxtree-v2.6.13/src/toxTree/exceptions/FilterException.java +58 -0
  538. data/Toxtree-v2.6.13/src/toxTree/exceptions/IntrospectionException.java +75 -0
  539. data/Toxtree-v2.6.13/src/toxTree/exceptions/MolAnalyseException.java +97 -0
  540. data/Toxtree-v2.6.13/src/toxTree/exceptions/ReactionException.java +72 -0
  541. data/Toxtree-v2.6.13/src/toxTree/exceptions/ToxTreeIOException.java +67 -0
  542. data/Toxtree-v2.6.13/src/toxTree/exceptions/XMLDecisionMethodException.java +63 -0
  543. data/Toxtree-v2.6.13/src/toxTree/exceptions/package.html +15 -0
  544. data/Toxtree-v2.6.13/src/toxTree/io/MolFileFilter.java +111 -0
  545. data/Toxtree-v2.6.13/src/toxTree/io/PDFWriter.java +274 -0
  546. data/Toxtree-v2.6.13/src/toxTree/io/Tools.java +98 -0
  547. data/Toxtree-v2.6.13/src/toxTree/io/batch/BatchFactory.java +81 -0
  548. data/Toxtree-v2.6.13/src/toxTree/io/batch/BatchProcessing.java +497 -0
  549. data/Toxtree-v2.6.13/src/toxTree/io/batch/BatchProcessingException.java +83 -0
  550. data/Toxtree-v2.6.13/src/toxTree/io/batch/ChemObjectBatchProcessing.java +281 -0
  551. data/Toxtree-v2.6.13/src/toxTree/io/batch/FileState.java +232 -0
  552. data/Toxtree-v2.6.13/src/toxTree/io/batch/IBatchProcessing.java +83 -0
  553. data/Toxtree-v2.6.13/src/toxTree/io/batch/ToxTreeBatchProcessing.java +227 -0
  554. data/Toxtree-v2.6.13/src/toxTree/io/batch/package.html +26 -0
  555. data/Toxtree-v2.6.13/src/toxTree/io/package.html +22 -0
  556. data/Toxtree-v2.6.13/src/toxTree/logging/package.html +20 -0
  557. data/Toxtree-v2.6.13/src/toxTree/qsar/AbstractQSARModel.java +177 -0
  558. data/Toxtree-v2.6.13/src/toxTree/qsar/IDescriptorPreprocessor.java +37 -0
  559. data/Toxtree-v2.6.13/src/toxTree/qsar/LinearDiscriminantRule.java +134 -0
  560. data/Toxtree-v2.6.13/src/toxTree/qsar/LinearPreprocessor.java +100 -0
  561. data/Toxtree-v2.6.13/src/toxTree/qsar/LinearQSARModel.java +331 -0
  562. data/Toxtree-v2.6.13/src/toxTree/qsar/MatrixPreprocessor.java +73 -0
  563. data/Toxtree-v2.6.13/src/toxTree/qsar/QSARDescriptor.java +111 -0
  564. data/Toxtree-v2.6.13/src/toxTree/query/AliphaticCHQueryAtom.java +64 -0
  565. data/Toxtree-v2.6.13/src/toxTree/query/AssociationQueryBond.java +60 -0
  566. data/Toxtree-v2.6.13/src/toxTree/query/CHQueryAtom.java +85 -0
  567. data/Toxtree-v2.6.13/src/toxTree/query/FunctionalGroups.java +4045 -0
  568. data/Toxtree-v2.6.13/src/toxTree/query/MolAnalyser.java +300 -0
  569. data/Toxtree-v2.6.13/src/toxTree/query/MolFlags.java +188 -0
  570. data/Toxtree-v2.6.13/src/toxTree/query/MyAssociationBond.java +58 -0
  571. data/Toxtree-v2.6.13/src/toxTree/query/QueryAtomContainers.java +81 -0
  572. data/Toxtree-v2.6.13/src/toxTree/query/ReallyAnyAtom.java +34 -0
  573. data/Toxtree-v2.6.13/src/toxTree/query/SimpleReactions.java +789 -0
  574. data/Toxtree-v2.6.13/src/toxTree/query/SingleOrDoubleQueryBond.java +67 -0
  575. data/Toxtree-v2.6.13/src/toxTree/query/TopologyAnyAtom.java +56 -0
  576. data/Toxtree-v2.6.13/src/toxTree/query/TopologyAnyBond.java +88 -0
  577. data/Toxtree-v2.6.13/src/toxTree/query/TopologyOrderQueryBond.java +88 -0
  578. data/Toxtree-v2.6.13/src/toxTree/query/TopologySymbolQueryAtom.java +68 -0
  579. data/Toxtree-v2.6.13/src/toxTree/query/metabolite/MetabolyteRecycler.java +216 -0
  580. data/Toxtree-v2.6.13/src/toxTree/query/package.html +14 -0
  581. data/Toxtree-v2.6.13/src/toxTree/query/remote/RemoteCompoundLookup.java +36 -0
  582. data/Toxtree-v2.6.13/src/toxTree/tree/AbstractRule.java +404 -0
  583. data/Toxtree-v2.6.13/src/toxTree/tree/AbstractRuleHilightHits.java +74 -0
  584. data/Toxtree-v2.6.13/src/toxTree/tree/AbstractTree.java +837 -0
  585. data/Toxtree-v2.6.13/src/toxTree/tree/AbstractTreePrinter.java +48 -0
  586. data/Toxtree-v2.6.13/src/toxTree/tree/AbstractTreeWriter.java +63 -0
  587. data/Toxtree-v2.6.13/src/toxTree/tree/BatchDecisionResultsList.java +478 -0
  588. data/Toxtree-v2.6.13/src/toxTree/tree/CategoriesList.java +334 -0
  589. data/Toxtree-v2.6.13/src/toxTree/tree/DecisionMethodsList.java +373 -0
  590. data/Toxtree-v2.6.13/src/toxTree/tree/DecisionNode.java +407 -0
  591. data/Toxtree-v2.6.13/src/toxTree/tree/DecisionNodesFactory.java +64 -0
  592. data/Toxtree-v2.6.13/src/toxTree/tree/DecisionNodesList.java +356 -0
  593. data/Toxtree-v2.6.13/src/toxTree/tree/DecisionResultsList.java +89 -0
  594. data/Toxtree-v2.6.13/src/toxTree/tree/DefaultCategory.java +196 -0
  595. data/Toxtree-v2.6.13/src/toxTree/tree/IDecisionNodesFactory.java +37 -0
  596. data/Toxtree-v2.6.13/src/toxTree/tree/MultiLabelDecisionNode.java +78 -0
  597. data/Toxtree-v2.6.13/src/toxTree/tree/MultiLabelDecisionNodesList.java +52 -0
  598. data/Toxtree-v2.6.13/src/toxTree/tree/NonToxicCategory.java +57 -0
  599. data/Toxtree-v2.6.13/src/toxTree/tree/PDFTreePrinter.java +180 -0
  600. data/Toxtree-v2.6.13/src/toxTree/tree/ProgressStatus.java +123 -0
  601. data/Toxtree-v2.6.13/src/toxTree/tree/ReportTreePrinter.java +271 -0
  602. data/Toxtree-v2.6.13/src/toxTree/tree/RuleResult.java +240 -0
  603. data/Toxtree-v2.6.13/src/toxTree/tree/RulesList.java +263 -0
  604. data/Toxtree-v2.6.13/src/toxTree/tree/SimpleTreePrinter.java +123 -0
  605. data/Toxtree-v2.6.13/src/toxTree/tree/ToxicCategory.java +56 -0
  606. data/Toxtree-v2.6.13/src/toxTree/tree/Tree2PrefuseGraph.java +153 -0
  607. data/Toxtree-v2.6.13/src/toxTree/tree/TreeResult.java +633 -0
  608. data/Toxtree-v2.6.13/src/toxTree/tree/UserDefinedTree.java +647 -0
  609. data/Toxtree-v2.6.13/src/toxTree/tree/UserDefinedTree.properties +6 -0
  610. data/Toxtree-v2.6.13/src/toxTree/tree/categories/DefaultClass1.java +44 -0
  611. data/Toxtree-v2.6.13/src/toxTree/tree/categories/DefaultClass2.java +50 -0
  612. data/Toxtree-v2.6.13/src/toxTree/tree/categories/package.html +15 -0
  613. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/CramerClass1.java +52 -0
  614. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/CramerClass2.java +56 -0
  615. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/CramerClass3.java +53 -0
  616. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/CramerRules.java +266 -0
  617. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/CramerRules.properties +11 -0
  618. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/CramerTreeResult.java +80 -0
  619. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/Rule32.java +136 -0
  620. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/Rule3FuncGroups.java +95 -0
  621. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/Rule3MemberedHeterocycle.java +84 -0
  622. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleAcyclicAcetalEsterOfQ30.java +102 -0
  623. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleAliphaticWithSomeFuncGroups.java +181 -0
  624. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleCommonComponentOfFood.java +70 -0
  625. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleCyclopropaneEtc.java +104 -0
  626. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleHasOnlySaltSulphonateSulphate.java +263 -0
  627. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleHasOtherThanC_H_O_N_S2.java +172 -0
  628. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleHeteroaromatic.java +89 -0
  629. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleHeterocyclicComplexSubstituents.java +126 -0
  630. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleIsAromatic.java +67 -0
  631. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleIsCommonTerpene.java +60 -0
  632. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleIsHeterocyclic.java +62 -0
  633. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleIsOpenChain.java +55 -0
  634. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleKetoneAlcoholEtc.java +232 -0
  635. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleLactoneOrCyclicDiester.java +137 -0
  636. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleLactonesFusedOrUnsaturated.java +183 -0
  637. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleManyAromaticRings14.java +62 -0
  638. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleManyAromaticRings28.java +54 -0
  639. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleMonocarbocyclic.java +139 -0
  640. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleMonocycloalkanoneEtc.java +125 -0
  641. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleNormalBodyConstituent.java +76 -0
  642. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleOnlyFuncGroupsQ30.java +179 -0
  643. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleReadilyHydrolysed29.java +64 -0
  644. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleReadilyHydrolysedMononuclear.java +97 -0
  645. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleReadilyHydrolysedToCommonterpene.java +91 -0
  646. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleRingComplexSubstituents30.java +215 -0
  647. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleRingWithSubstituents.java +63 -0
  648. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleRingsWithSubstituents.java +66 -0
  649. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleSimplyBranchedAliphaticHydrocarbon.java +108 -0
  650. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleSomeBenzeneDerivatives.java +304 -0
  651. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleSufficientSulphonateGroups.java +184 -0
  652. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/RuleToxicFunctionalGroups.java +140 -0
  653. data/Toxtree-v2.6.13/src/toxTree/tree/cramer/package.html +17 -0
  654. data/Toxtree-v2.6.13/src/toxTree/tree/demo/SMARTSTree.java +76 -0
  655. data/Toxtree-v2.6.13/src/toxTree/tree/demo/SubstructureTree.java +106 -0
  656. data/Toxtree-v2.6.13/src/toxTree/tree/demo/package.html +14 -0
  657. data/Toxtree-v2.6.13/src/toxTree/tree/package.html +17 -0
  658. data/Toxtree-v2.6.13/src/toxTree/tree/rules/DefaultAlertCounter.java +59 -0
  659. data/Toxtree-v2.6.13/src/toxTree/tree/rules/IAlertCounter.java +35 -0
  660. data/Toxtree-v2.6.13/src/toxTree/tree/rules/ILookupFile.java +16 -0
  661. data/Toxtree-v2.6.13/src/toxTree/tree/rules/InChILookupFile.java +134 -0
  662. data/Toxtree-v2.6.13/src/toxTree/tree/rules/LookupFile.java +210 -0
  663. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleAllAllowedElements.java +45 -0
  664. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleAllSubstructures.java +63 -0
  665. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleAnySubstituents.java +83 -0
  666. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleAnySubstructure.java +74 -0
  667. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleAromatic.java +78 -0
  668. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleCarbohydrate.java +222 -0
  669. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleCommonTerpene.java +115 -0
  670. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleDescriptor.java +156 -0
  671. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleDescriptorRange.java +122 -0
  672. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleElements.java +278 -0
  673. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleHeterocyclic.java +84 -0
  674. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleInitAlertCounter.java +77 -0
  675. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleLipinski5.java +75 -0
  676. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleManyAromaticRings.java +122 -0
  677. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleMolecularMassRange.java +68 -0
  678. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleOnlyAllowedSubstructures.java +69 -0
  679. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleOpenChain.java +83 -0
  680. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleReadilyHydrolised.java +114 -0
  681. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleRingAllowedSubstituents.java +129 -0
  682. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleRingOtherThanAllowedSubstituents.java +170 -0
  683. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleRingSubstituents.java +156 -0
  684. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleRings.java +46 -0
  685. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleStructuresList.java +211 -0
  686. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleSubstructures.java +191 -0
  687. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleVerifyAlertsCounter.java +78 -0
  688. data/Toxtree-v2.6.13/src/toxTree/tree/rules/RuleVerifyProperty.java +320 -0
  689. data/Toxtree-v2.6.13/src/toxTree/tree/rules/StructureAlert.java +66 -0
  690. data/Toxtree-v2.6.13/src/toxTree/tree/rules/StructureAlertAmbit.java +64 -0
  691. data/Toxtree-v2.6.13/src/toxTree/tree/rules/StructureAlertCDK.java +39 -0
  692. data/Toxtree-v2.6.13/src/toxTree/tree/rules/UserInputRule.java +96 -0
  693. data/Toxtree-v2.6.13/src/toxTree/tree/rules/package.html +14 -0
  694. data/Toxtree-v2.6.13/src/toxTree/tree/rules/smarts/AbstractRuleSmartSubstructure.java +393 -0
  695. data/Toxtree-v2.6.13/src/toxTree/tree/rules/smarts/Convertor.java +358 -0
  696. data/Toxtree-v2.6.13/src/toxTree/tree/rules/smarts/IRuleSMARTSubstructures.java +51 -0
  697. data/Toxtree-v2.6.13/src/toxTree/tree/rules/smarts/RuleSMARTSSubstructureAmbit.java +61 -0
  698. data/Toxtree-v2.6.13/src/toxTree/tree/rules/smarts/RuleSMARTSubstructure.java +15 -0
  699. data/Toxtree-v2.6.13/src/toxTree/tree/rules/smarts/RuleSMARTSubstructureCDK.java +77 -0
  700. data/Toxtree-v2.6.13/src/toxTree/tree/rules/smarts/SmartsPattern.java +107 -0
  701. data/Toxtree-v2.6.13/src/toxTree/tree/rules/smarts/package.html +26 -0
  702. data/Toxtree-v2.6.13/src/toxTree/tree/stats/ConfusionMatrix.java +155 -0
  703. data/Toxtree-v2.6.13/src/toxTree/ui/EditorFactory.java +66 -0
  704. data/Toxtree-v2.6.13/src/toxTree/ui/IEditorFactory.java +26 -0
  705. data/Toxtree-v2.6.13/src/toxTree/ui/tree/categories/CategoriesRenderer.java +91 -0
  706. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/application_cascade.png +0 -0
  707. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/arrow_divide.png +0 -0
  708. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/bird.gif +0 -0
  709. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/bird1.gif +0 -0
  710. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/bird2.gif +0 -0
  711. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/bird3.gif +0 -0
  712. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/bird4.gif +0 -0
  713. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/chart_organisation.png +0 -0
  714. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/cog.png +0 -0
  715. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/control_fastforward_blue.png +0 -0
  716. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/control_play_blue.png +0 -0
  717. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/cross.png +0 -0
  718. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/disk_multiple.png +0 -0
  719. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/door_out.png +0 -0
  720. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/find.png +0 -0
  721. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/folder.png +0 -0
  722. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/help.png +0 -0
  723. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/information.png +0 -0
  724. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/molecule.png +0 -0
  725. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/open.gif +0 -0
  726. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/page_go.png +0 -0
  727. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/page_white.png +0 -0
  728. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/picture.png +0 -0
  729. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/picture_save.png +0 -0
  730. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/plugin.png +0 -0
  731. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/plugin_edit.png +0 -0
  732. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/report_magnify.png +0 -0
  733. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/save.png +0 -0
  734. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/tag_blue.png +0 -0
  735. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/tag_blue_add.png +0 -0
  736. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/tag_blue_delete.png +0 -0
  737. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/tag_blue_edit.png +0 -0
  738. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/tick.png +0 -0
  739. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/tree.png +0 -0
  740. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/tree_add.png +0 -0
  741. data/Toxtree-v2.6.13/src/toxTree/ui/tree/images/tree_delete.png +0 -0
  742. data/Toxtree-v2.6.13/src/toxTree/ui/tree/rules/package.html +15 -0
  743. data/Toxtree-v2.6.13/src/toxtree-2.6.13-sources.jar +0 -0
  744. data/Toxtree-v2.6.13/src/toxtree/data/ActionList.java +209 -0
  745. data/Toxtree-v2.6.13/src/toxtree/data/DataContainer.java +304 -0
  746. data/Toxtree-v2.6.13/src/toxtree/data/DataModule.java +240 -0
  747. data/Toxtree-v2.6.13/src/toxtree/data/DecisionMethodData.java +210 -0
  748. data/Toxtree-v2.6.13/src/toxtree/data/DecisionMethodsDataModule.java +212 -0
  749. data/Toxtree-v2.6.13/src/toxtree/data/FilteredMoleculesIterator.java +296 -0
  750. data/Toxtree-v2.6.13/src/toxtree/data/ToxTreeActions.java +211 -0
  751. data/Toxtree-v2.6.13/src/toxtree/data/ToxTreeModule.java +265 -0
  752. data/Toxtree-v2.6.13/src/toxtree/lookup/RemoteLookup.java +108 -0
  753. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/AmesMutagenicityRules.java +432 -0
  754. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/AmesMutagenicityRules.properties +7 -0
  755. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/categories/AmesMutagenicityCategory.java +60 -0
  756. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/categories/CategoryError.java +23 -0
  757. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/categories/CategoryMutagenTA100.java +48 -0
  758. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/categories/CategoryNoAlertAmes.java +47 -0
  759. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/categories/CategoryNonMutagen.java +47 -0
  760. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/categories/CategoryPositiveAlertAmes.java +51 -0
  761. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/categories/QSARApplicable.java +56 -0
  762. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/descriptors/AromaticAmineSubstituentsDescriptor.java +719 -0
  763. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/descriptors/DescriptorBridgedBiphenyl.java +69 -0
  764. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/descriptors/DescriptorHasNO2Group.java +66 -0
  765. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/descriptors/DescriptorIDist.java +153 -0
  766. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/descriptors/DescriptorIsAniline.java +120 -0
  767. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/descriptors/DescriptorMolarRefractivity.java +97 -0
  768. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/descriptors/DescriptorStructurePresence.java +148 -0
  769. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/descriptors/SubstituentExtractor.java +279 -0
  770. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/descriptors/SubstituentPosition.java +58 -0
  771. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/descriptors/SubstituentsDescriptor.java +139 -0
  772. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/descriptors/whim_weights.txt +39 -0
  773. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/AmesMutagenicityTreeResult.java +362 -0
  774. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/QSAR6Applicable.java +158 -0
  775. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/RuleABUnsaturatedAldehyde.java +67 -0
  776. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/RuleAlertsAmes.java +54 -0
  777. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/RuleAlertsForAmesMutagenicity.java +47 -0
  778. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/RuleAlertsForGenotoxicCarcinogenicity.java +47 -0
  779. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/RuleAlertsForNewAmesMutagenicity.java +47 -0
  780. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/RuleAromaticAmineNoSulfonicGroup.java +145 -0
  781. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/RuleAromaticDiazo.java +98 -0
  782. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/RuleDAMutagenicityABUnsaturatedAldehydes.java +188 -0
  783. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/RuleDAMutagenicityAromaticAmines.java +257 -0
  784. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/RuleDerivedAromaticAmines.java +166 -0
  785. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA10_gen.java +124 -0
  786. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA11_gen.java +80 -0
  787. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA12_gen.java +68 -0
  788. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA13_gen.java +66 -0
  789. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA14_gen.java +61 -0
  790. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA15_gen.java +54 -0
  791. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA16_gen.java +57 -0
  792. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA18_gen.java +190 -0
  793. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA19_gen.java +71 -0
  794. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA1_gen.java +57 -0
  795. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA21_gen.java +65 -0
  796. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA22_gen.java +69 -0
  797. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA23_gen.java +62 -0
  798. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA24_gen.java +60 -0
  799. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA25_gen.java +104 -0
  800. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA26_gen.java +79 -0
  801. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA27_gen.java +131 -0
  802. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA28_gen.java +169 -0
  803. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA28bis_gen.java +115 -0
  804. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA28ter_gen.java +112 -0
  805. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA29_gen.java +78 -0
  806. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA2_gen.java +156 -0
  807. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA30_gen.java +63 -0
  808. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA37_gen.java +59 -0
  809. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA38_gen.java +58 -0
  810. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA39_gen_and_nogen.java +59 -0
  811. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA3_gen.java +61 -0
  812. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA4_gen.java +63 -0
  813. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA57_Ames.java +63 -0
  814. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA58_Ames.java +59 -0
  815. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA59_Ames.java +64 -0
  816. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA5_gen.java +58 -0
  817. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA60_Ames.java +61 -0
  818. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA61_Ames.java +59 -0
  819. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA62_Ames.java +57 -0
  820. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA63_Ames.java +59 -0
  821. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA64_Ames.java +60 -0
  822. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA65_Ames.java +59 -0
  823. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA66_Ames.java +62 -0
  824. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA67_Ames.java +60 -0
  825. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA68_Ames.java +58 -0
  826. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA69_Ames.java +57 -0
  827. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA6_gen.java +61 -0
  828. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA7_gen.java +56 -0
  829. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA8_gen.java +120 -0
  830. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SA9_gen.java +54 -0
  831. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SMARTSGroup.java +55 -0
  832. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/SMARTSgroups.java +50 -0
  833. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/UserInputABUnsaturatedAldehyde.java +48 -0
  834. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/UserInputAromaticAmine.java +47 -0
  835. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/VerifyAlertsAmes.java +42 -0
  836. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/VerifyAlertsGenotoxic.java +42 -0
  837. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/VerifyAlertsNewAmes.java +42 -0
  838. data/Toxtree-v2.6.13/src/toxtree/plugins/ames/rules/VerifyAlertsNongenotoxic.java +42 -0
  839. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/DNABindingPlugin.java +205 -0
  840. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/DNABindingPlugin.properties +7 -0
  841. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/categories/AcylTransferAlerts.java +43 -0
  842. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/categories/DNABindingAlerts.java +554 -0
  843. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/categories/DNABindingCategory.java +46 -0
  844. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/categories/MichaelAcceptors.java +43 -0
  845. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/categories/NoAlerts.java +48 -0
  846. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/categories/SN1Alerts.java +44 -0
  847. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/categories/SN2Alerts.java +44 -0
  848. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/categories/ShiffBaseAlerts.java +43 -0
  849. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/rules/AcylTransferRule.java +22 -0
  850. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/rules/DNABindingRule.java +43 -0
  851. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/rules/DNABindingTreeResult.java +225 -0
  852. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/rules/MichaelAcceptorRule.java +23 -0
  853. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/rules/RuleDNABindingAlerts.java +25 -0
  854. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/rules/SN1Rule.java +20 -0
  855. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/rules/SN2Rule.java +21 -0
  856. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/rules/ShiffBaseRule.java +23 -0
  857. data/Toxtree-v2.6.13/src/toxtree/plugins/dnabinding/rules/VerifyAlertsDNABinding.java +29 -0
  858. data/Toxtree-v2.6.13/src/toxtree/plugins/func/FuncRules.java +649 -0
  859. data/Toxtree-v2.6.13/src/toxtree/plugins/func/FuncRules.properties +5 -0
  860. data/Toxtree-v2.6.13/src/toxtree/plugins/func/categories/FuncCat1.java +58 -0
  861. data/Toxtree-v2.6.13/src/toxtree/plugins/func/categories/FuncCat2.java +57 -0
  862. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG.java +56 -0
  863. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG1.java +54 -0
  864. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG10.java +59 -0
  865. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG11.java +59 -0
  866. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG12.java +58 -0
  867. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG13.java +59 -0
  868. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG14.java +60 -0
  869. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG15.java +51 -0
  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
  1003. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG70.java +59 -0
  1004. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG71.java +59 -0
  1005. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG72.java +59 -0
  1006. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG73.java +59 -0
  1007. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_1.java +59 -0
  1008. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_2.java +59 -0
  1009. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_3.java +59 -0
  1010. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_4.java +59 -0
  1011. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_5.java +59 -0
  1012. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_6.java +59 -0
  1013. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_7.java +59 -0
  1014. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_LS.java +59 -0
  1015. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG75_1.java +59 -0
  1016. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG75_2.java +59 -0
  1017. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG75_3.java +59 -0
  1018. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG75_4.java +59 -0
  1019. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG75_LS.java +59 -0
  1020. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG76.java +59 -0
  1021. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG77.java +59 -0
  1022. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG78_1.java +59 -0
  1023. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG78_2.java +59 -0
  1024. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG78_3.java +59 -0
  1025. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG78_4.java +59 -0
  1026. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG78_LS.java +59 -0
  1027. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG79_1.java +59 -0
  1028. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG79_2.java +59 -0
  1029. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG79_3.java +59 -0
  1030. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG79_4.java +59 -0
  1031. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG79_LS.java +59 -0
  1032. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG8.java +59 -0
  1033. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG80_1.java +59 -0
  1034. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG80_2.java +59 -0
  1035. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG80_LS.java +59 -0
  1036. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_1.java +59 -0
  1037. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_2.java +59 -0
  1038. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_3.java +59 -0
  1039. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_4.java +59 -0
  1040. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_LS.java +59 -0
  1041. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_1.java +59 -0
  1042. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_2.java +59 -0
  1043. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_3.java +59 -0
  1044. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_4.java +59 -0
  1045. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_LS.java +59 -0
  1046. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG83_1.java +59 -0
  1047. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG83_2.java +59 -0
  1048. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG83_3.java +59 -0
  1049. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG83_4.java +59 -0
  1050. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG83_LS.java +59 -0
  1051. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG84_1.java +59 -0
  1052. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG84_2.java +59 -0
  1053. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG84_LS.java +59 -0
  1054. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG85.java +59 -0
  1055. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG86.java +59 -0
  1056. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG87.java +59 -0
  1057. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG88.java +59 -0
  1058. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG89.java +59 -0
  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
  1070. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule12.java +23 -0
  1071. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule2.java +23 -0
  1072. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule3.java +33 -0
  1073. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule4.java +24 -0
  1074. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule5.java +25 -0
  1075. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule6.java +22 -0
  1076. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule7.java +23 -0
  1077. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule8.java +65 -0
  1078. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule9.java +24 -0
  1079. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/MyOrderQueryBond.java +28 -0
  1080. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/RuleKroesFig1Q1.java +305 -0
  1081. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/RuleVerifyIntake.java +27 -0
  1082. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/LewisTree.java +86 -0
  1083. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/LewisTree.properties +5 -0
  1084. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP1A2.java +46 -0
  1085. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP2A.java +48 -0
  1086. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP2B.java +48 -0
  1087. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP2C.java +48 -0
  1088. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP2D.java +46 -0
  1089. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP2E.java +47 -0
  1090. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP3A4.java +47 -0
  1091. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_areadepthratio.java +26 -0
  1092. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_highLogP.java +37 -0
  1093. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_highVolume.java +32 -0
  1094. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_high_AreaDepthRatio.java +33 -0
  1095. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_high_pKa.java +34 -0
  1096. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_lowVolume.java +32 -0
  1097. data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_volume.java +30 -0
  1098. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/MOARules.java +181 -0
  1099. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/MOARules.properties +7 -0
  1100. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryAcetylcholinesteraseInhibitors.java +16 -0
  1101. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryCentralNervousSystemSeizureAgents.java +17 -0
  1102. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryElectrophileProelectrophileReactivity.java +17 -0
  1103. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryNarcosis1.java +45 -0
  1104. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryNarcosis2.java +17 -0
  1105. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryNarcosis3.java +17 -0
  1106. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryOxidativePhosphorylationUncouplers.java +17 -0
  1107. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryUnknown.java +46 -0
  1108. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsAche.java +47 -0
  1109. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsCNS.java +47 -0
  1110. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_1.java +70 -0
  1111. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_1_1.java +45 -0
  1112. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_2_1.java +41 -0
  1113. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_2_3.java +12 -0
  1114. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_3_1.java +5 -0
  1115. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_4_1.java +5 -0
  1116. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_4_2.java +5 -0
  1117. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis2_2_1.java +47 -0
  1118. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis3.java +47 -0
  1119. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsReactive.java +47 -0
  1120. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsUncouplers.java +47 -0
  1121. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsAche.java +42 -0
  1122. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsCNS.java +42 -0
  1123. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsNarcosis1.java +42 -0
  1124. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsNarcosis2.java +42 -0
  1125. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsNarcosis3.java +42 -0
  1126. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsReactive.java +42 -0
  1127. data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsUncouplers.java +42 -0
  1128. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/ProteinBindingPlugin.java +205 -0
  1129. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/ProteinBindingPlugin.properties +7 -0
  1130. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/categories/AcylTransferAlerts.java +19 -0
  1131. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/categories/MichaelAcceptors.java +20 -0
  1132. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/categories/NoAlerts.java +26 -0
  1133. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/categories/ProteinBindingAlerts.java +685 -0
  1134. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/categories/ProteinBindingCategory.java +50 -0
  1135. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/categories/SN2Alerts.java +19 -0
  1136. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/categories/SNArAlerts.java +19 -0
  1137. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/categories/ShiffBaseAlerts.java +20 -0
  1138. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/rules/AcylTransferRule.java +21 -0
  1139. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/rules/MichaelAcceptorRule.java +22 -0
  1140. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/rules/ProteinBindingRule.java +43 -0
  1141. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/rules/ProteinBindingTreeResult.java +225 -0
  1142. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/rules/RuleProteinBindingAlerts.java +25 -0
  1143. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/rules/SN2Rule.java +21 -0
  1144. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/rules/SNARRule.java +20 -0
  1145. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/rules/ShiffBaseRule.java +22 -0
  1146. data/Toxtree-v2.6.13/src/toxtree/plugins/proteinbinding/rules/VerifyAlertsProteinBinding.java +29 -0
  1147. data/Toxtree-v2.6.13/src/toxtree/plugins/search/CompoundLookup.java +38 -0
  1148. data/Toxtree-v2.6.13/src/toxtree/plugins/search/CompoundLookup.properties +4 -0
  1149. data/Toxtree-v2.6.13/src/toxtree/plugins/search/categories/Found.java +49 -0
  1150. data/Toxtree-v2.6.13/src/toxtree/plugins/search/categories/NotFound.java +51 -0
  1151. data/Toxtree-v2.6.13/src/toxtree/plugins/search/rules/Find.java +160 -0
  1152. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/SkinSensitisationPlugin.java +192 -0
  1153. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/SkinSensitisationPlugin.properties +7 -0
  1154. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/categories/AcylTransferAlerts.java +18 -0
  1155. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/categories/MichaelAcceptors.java +18 -0
  1156. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/categories/NoAlerts.java +26 -0
  1157. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/categories/SN2Alerts.java +19 -0
  1158. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/categories/SNArAlerts.java +19 -0
  1159. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/categories/ShiffBaseAlerts.java +18 -0
  1160. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/categories/SkinSensitisationAlerts.java +267 -0
  1161. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/categories/SkinSensitisationCategory.java +50 -0
  1162. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/rules/AcylTransferRule.java +20 -0
  1163. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/rules/MichaelAcceptorRule.java +21 -0
  1164. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/rules/RuleSkinSensitisationAlerts.java +25 -0
  1165. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/rules/SN2Rule.java +20 -0
  1166. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/rules/SNARRule.java +19 -0
  1167. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/rules/ShiffBaseRule.java +21 -0
  1168. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/rules/SkinSensitisationRule.java +42 -0
  1169. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/rules/SkinSensitisationTreeResult.java +226 -0
  1170. data/Toxtree-v2.6.13/src/toxtree/plugins/skinsensitisation/rules/VerifyAlertsSkinSensitisation.java +29 -0
  1171. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/SMARTCYPPlugin.java +275 -0
  1172. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/SMARTCYPPlugin.properties +10 -0
  1173. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/SMARTCypTreeResult.java +397 -0
  1174. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/categories/NoSites.java +21 -0
  1175. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/categories/SitesHigherRank.java +45 -0
  1176. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/categories/SitesRank1.java +45 -0
  1177. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/categories/SitesRank2.java +24 -0
  1178. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/categories/SitesRank3.java +46 -0
  1179. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/rules/MetaboliteGenerator.java +183 -0
  1180. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/rules/SMARTCYPRuleHigherRank.java +20 -0
  1181. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/rules/SMARTCYPRuleHigherRank.properties +2 -0
  1182. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/rules/SMARTCYPRuleRank1.java +244 -0
  1183. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/rules/SMARTCYPRuleRank1.properties +2 -0
  1184. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/rules/SMARTCYPRuleRank2.java +12 -0
  1185. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/rules/SMARTCYPRuleRank2.properties +2 -0
  1186. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/rules/SMARTCYPRuleRank3.java +12 -0
  1187. data/Toxtree-v2.6.13/src/toxtree/plugins/smartcyp/rules/SMARTCYPRuleRank3.properties +2 -0
  1188. data/Toxtree-v2.6.13/src/toxtree/plugins/verhaar2/VerhaarScheme2.java +80 -0
  1189. data/Toxtree-v2.6.13/src/toxtree/plugins/verhaar2/VerhaarScheme2.properties +8 -0
  1190. data/Toxtree-v2.6.13/src/toxtree/plugins/verhaar2/categories/package.html +16 -0
  1191. data/Toxtree-v2.6.13/src/toxtree/plugins/verhaar2/package.html +26 -0
  1192. data/Toxtree-v2.6.13/src/toxtree/plugins/verhaar2/rules/Verhaar2TreeResult.java +57 -0
  1193. data/Toxtree-v2.6.13/src/toxtree/plugins/verhaar2/rules/package.html +15 -0
  1194. data/Toxtree-v2.6.13/src/toxtree/tree/rules/ApplyRuleOptions.java +122 -0
  1195. data/Toxtree-v2.6.13/src/toxtree/ui/DataModulePanel.java +82 -0
  1196. data/Toxtree-v2.6.13/src/toxtree/ui/HashtableModel.java +164 -0
  1197. data/Toxtree-v2.6.13/src/toxtree/ui/HazardPanel.java +367 -0
  1198. data/Toxtree-v2.6.13/src/toxtree/ui/OptionsPanel.java +101 -0
  1199. data/Toxtree-v2.6.13/src/toxtree/ui/PropertyEditor.java +81 -0
  1200. data/Toxtree-v2.6.13/src/toxtree/ui/PropertyInput.java +42 -0
  1201. data/Toxtree-v2.6.13/src/toxtree/ui/SpringUtilities.java +217 -0
  1202. data/Toxtree-v2.6.13/src/toxtree/ui/StatusBar.java +172 -0
  1203. data/Toxtree-v2.6.13/src/toxtree/ui/actions/AboutAction.java +168 -0
  1204. data/Toxtree-v2.6.13/src/toxtree/ui/actions/BatchAction.java +134 -0
  1205. data/Toxtree-v2.6.13/src/toxtree/ui/actions/ClearResultAction.java +87 -0
  1206. data/Toxtree-v2.6.13/src/toxtree/ui/actions/DataContainerAction.java +54 -0
  1207. data/Toxtree-v2.6.13/src/toxtree/ui/actions/DataModuleAction.java +133 -0
  1208. data/Toxtree-v2.6.13/src/toxtree/ui/actions/EditCompoundAction.java +88 -0
  1209. data/Toxtree-v2.6.13/src/toxtree/ui/actions/EstimateAction.java +82 -0
  1210. data/Toxtree-v2.6.13/src/toxtree/ui/actions/EstimateAllAction.java +88 -0
  1211. data/Toxtree-v2.6.13/src/toxtree/ui/actions/ExplainAction.java +74 -0
  1212. data/Toxtree-v2.6.13/src/toxtree/ui/actions/HelpAction.java +122 -0
  1213. data/Toxtree-v2.6.13/src/toxtree/ui/actions/InfoAction.java +153 -0
  1214. data/Toxtree-v2.6.13/src/toxtree/ui/actions/NewMoleculeAction.java +94 -0
  1215. data/Toxtree-v2.6.13/src/toxtree/ui/actions/OpenFileAction.java +94 -0
  1216. data/Toxtree-v2.6.13/src/toxtree/ui/actions/QuitAction.java +94 -0
  1217. data/Toxtree-v2.6.13/src/toxtree/ui/actions/SaveFileAction.java +111 -0
  1218. data/Toxtree-v2.6.13/src/toxtree/ui/actions/package.html +16 -0
  1219. data/Toxtree-v2.6.13/src/toxtree/ui/batch/AbstractJobProcessingDialog.java +308 -0
  1220. data/Toxtree-v2.6.13/src/toxtree/ui/batch/BatchProcessingDialog.java +725 -0
  1221. data/Toxtree-v2.6.13/src/toxtree/ui/batch/package.html +15 -0
  1222. data/Toxtree-v2.6.13/src/toxtree/ui/editors/SwingEditorFactory.java +145 -0
  1223. data/Toxtree-v2.6.13/src/toxtree/ui/metabolites/MetabolitesFrame.java +64 -0
  1224. data/Toxtree-v2.6.13/src/toxtree/ui/metabolites/MetabolitesPanel.java +102 -0
  1225. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/AbstractMoleculeAction.java +69 -0
  1226. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/AtomContainerPropertyTableModel.java +129 -0
  1227. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/ClearFilteredSubsetsAction.java +67 -0
  1228. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/GoToRecordAction.java +49 -0
  1229. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/LookupCompoundAction.java +100 -0
  1230. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/MoleculeEditAction.java +305 -0
  1231. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/NavigationPanel.java +192 -0
  1232. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/PropertyPanel.java +115 -0
  1233. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/ShowFilteredFileAction.java +67 -0
  1234. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/SmilesEntryPanel.java +387 -0
  1235. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/SmilesEntryPanel.properties +16 -0
  1236. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/StructureEntryPanel.java +84 -0
  1237. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/TopPanel.java +123 -0
  1238. data/Toxtree-v2.6.13/src/toxtree/ui/molecule/package.html +17 -0
  1239. data/Toxtree-v2.6.13/src/toxtree/ui/package.html +15 -0
  1240. data/Toxtree-v2.6.13/src/toxtree/ui/tree/DecisionMethodsTableModel.java +86 -0
  1241. data/Toxtree-v2.6.13/src/toxtree/ui/tree/DecisionNodePanel.java +355 -0
  1242. data/Toxtree-v2.6.13/src/toxtree/ui/tree/DecisionTreeModel.java +262 -0
  1243. data/Toxtree-v2.6.13/src/toxtree/ui/tree/EditTreeActions.java +238 -0
  1244. data/Toxtree-v2.6.13/src/toxtree/ui/tree/ITreeView.java +44 -0
  1245. data/Toxtree-v2.6.13/src/toxtree/ui/tree/JCustomTreeComponent.java +145 -0
  1246. data/Toxtree-v2.6.13/src/toxtree/ui/tree/ListPanel.java +244 -0
  1247. data/Toxtree-v2.6.13/src/toxtree/ui/tree/ListTableModel.java +113 -0
  1248. data/Toxtree-v2.6.13/src/toxtree/ui/tree/QueryAtomContainersModel.java +77 -0
  1249. data/Toxtree-v2.6.13/src/toxtree/ui/tree/SelectListDialog.java +350 -0
  1250. data/Toxtree-v2.6.13/src/toxtree/ui/tree/ToxTreeEditorPanel.java +154 -0
  1251. data/Toxtree-v2.6.13/src/toxtree/ui/tree/ToxTreePackageEntryModel.java +70 -0
  1252. data/Toxtree-v2.6.13/src/toxtree/ui/tree/TreeDrawing.java +196 -0
  1253. data/Toxtree-v2.6.13/src/toxtree/ui/tree/TreeEditorPanel.java +345 -0
  1254. data/Toxtree-v2.6.13/src/toxtree/ui/tree/TreeFrame.java +134 -0
  1255. data/Toxtree-v2.6.13/src/toxtree/ui/tree/TreeLayout.java +502 -0
  1256. data/Toxtree-v2.6.13/src/toxtree/ui/tree/TreeOptions.java +253 -0
  1257. data/Toxtree-v2.6.13/src/toxtree/ui/tree/TreePanel.java +194 -0
  1258. data/Toxtree-v2.6.13/src/toxtree/ui/tree/TreePrefuse.java +393 -0
  1259. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/AbstractRuleAction.java +87 -0
  1260. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/AbstractTreeAction.java +98 -0
  1261. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/AddCategoryAction.java +96 -0
  1262. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/ClearMethodsList.java +63 -0
  1263. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/EditCategoryAction.java +80 -0
  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 +1,98 @@
1
+ package toxTree.io;
2
+
3
+ import java.io.File;
4
+ import java.lang.reflect.Method;
5
+ import java.net.URL;
6
+
7
+ import javax.swing.ImageIcon;
8
+
9
+ import toxTree.core.Introspection;
10
+ import ambit2.base.io.DownloadTool;
11
+
12
+ public class Tools {
13
+ protected Tools() {}
14
+
15
+ /**
16
+ * Extract a file from resource and copies it into temporary directory. Returns the file.
17
+ * @param resource
18
+ * @return
19
+ */
20
+ public static File getFileFromResource(String resource) throws Exception {
21
+ final String defaultVersion = "unknown";
22
+ String version;
23
+ try {
24
+ Package self = Package.getPackage("toxTree.core");
25
+ version = self==null?defaultVersion:self.getImplementationVersion();
26
+ if ((version==null) || "".equals(version.trim()))
27
+ version = defaultVersion;
28
+
29
+ } catch (Exception x) {
30
+ //just in case
31
+ version = defaultVersion;
32
+ }
33
+ File file = new File(String.format("%s/.toxtree.%s",System.getProperty("java.io.tmpdir"),version.trim()));
34
+ file.mkdir();
35
+ file = new File(file.getAbsolutePath()+"/"+resource);
36
+ if (!file.exists())
37
+ DownloadTool.download(resource, file);
38
+ return file;
39
+ }
40
+ /**
41
+ * Same as {@link #getFileFromResource(String)} but hides the exception
42
+ * @param resource
43
+ * @return
44
+ */
45
+ public static File getFileFromResourceSilent(String resource) {
46
+ try {
47
+ return getFileFromResource(resource);
48
+ } catch (Exception x) {
49
+ return null;
50
+ }
51
+ }
52
+
53
+ /**
54
+ * Loads image
55
+ */
56
+
57
+ public static ImageIcon getImage(String filename) {
58
+ try {
59
+ URL iconURL = Introspection.getLoader().getResource("toxTree/ui/tree/images/"+filename);
60
+ if (iconURL != null)
61
+ return new ImageIcon(iconURL);
62
+ else return null;
63
+ } catch (Exception x) {
64
+ return null;
65
+ }
66
+ }
67
+
68
+ public static void openURL(String url) throws Exception {
69
+ String osName = System.getProperty("os.name");
70
+ try {
71
+ if (osName.startsWith("Mac OS")) {
72
+ Class fileMgr = Class.forName("com.apple.eio.FileManager");
73
+ Method openURL = fileMgr.getDeclaredMethod("openURL",
74
+ new Class[] {String.class});
75
+ openURL.invoke(null, new Object[] {url});
76
+ }
77
+ else if (osName.startsWith("Windows"))
78
+ Runtime.getRuntime().exec("rundll32 url.dll,FileProtocolHandler " + url);
79
+ else { //assume Unix or Linux
80
+ String[] browsers = {
81
+ "chrome", "firefox", "opera", "konqueror", "epiphany", "mozilla" };
82
+ String browser = null;
83
+ for (int count = 0; count < browsers.length && browser == null; count++)
84
+ if (Runtime.getRuntime().exec(
85
+ new String[] {"which", browsers[count]}).waitFor() == 0)
86
+ browser = browsers[count];
87
+ if (browser == null)
88
+ throw new Exception(browsers.toString());
89
+ else
90
+ Runtime.getRuntime().exec(new String[] {browser, url});
91
+ }
92
+ }
93
+ catch (Exception e) {
94
+ throw new Exception(String.format("Error connecting to %s: %s:\n%s", url,e.getMessage(),e.getLocalizedMessage()));
95
+ }
96
+
97
+ }
98
+ }
@@ -0,0 +1,81 @@
1
+ /*
2
+ Copyright Ideaconsult Ltd. (C) 2005-2007
3
+
4
+ Contact: nina@acad.bg
5
+
6
+ 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
9
+ of the License, or (at your option) any later version.
10
+ 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
12
+ of your source code files, and to any copyright notice that you may distribute
13
+ with programs based on this work.
14
+
15
+ This program is distributed in the hope that it will be useful,
16
+ 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.
19
+
20
+ You should have received a copy of the GNU General Public License
21
+ along with this program; if not, write to the Free Software
22
+ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
23
+
24
+ */
25
+ package toxTree.io.batch;
26
+
27
+ import java.io.File;
28
+ import java.io.FileInputStream;
29
+ import java.io.IOException;
30
+ import java.util.logging.Logger;
31
+
32
+ import toxTree.core.Introspection;
33
+ import toxTree.core.ToxTreeObjectInputStream;
34
+
35
+ /**
36
+ * Provides a static function to create an {@link toxTree.io.batch.IBatchProcessing} object by a config file.
37
+ * Configuration relies on java serialization mechanism.
38
+ * @author Nina Jeliazkova
39
+ * <b>Modified</b> 2005-9-4
40
+ */
41
+ public class BatchFactory {
42
+
43
+ protected transient static Logger logger = Logger.getLogger(BatchFactory.class.getName());
44
+ /**
45
+ *
46
+ */
47
+ protected BatchFactory() {
48
+ super();
49
+ }
50
+ public static IBatchProcessing createFromConfig(File configFile) throws BatchProcessingException {
51
+ try {
52
+ Thread.currentThread().setContextClassLoader(Introspection.getLoader());
53
+ ToxTreeObjectInputStream is = new ToxTreeObjectInputStream(new FileInputStream(configFile));
54
+ IBatchProcessing newBP = (IBatchProcessing) is.readObject();
55
+ is.close();
56
+ newBP.setConfigFile(configFile);
57
+ newBP.openInputFile();
58
+ newBP.createOutputFile();
59
+ if (newBP.isCancelled()) newBP.pause(); //otherwise starting will not be possible
60
+
61
+ /*
62
+ if (newBP instanceof ToxTreeBatchProcessing)
63
+ ((ToxTreeBatchProcessing) newBP).setDecisionMethod();
64
+
65
+ else logger.warn("Object read from batch config file\t",configFile,"\tNOT an instance of ToxTreeBatchProcessing.");
66
+ */
67
+ return newBP;
68
+ } catch (IOException x) {
69
+ throw new BatchProcessingException(x);
70
+ } catch (ClassNotFoundException x) {
71
+ x.printStackTrace();
72
+ throw new BatchProcessingException(x);
73
+ }
74
+ }
75
+
76
+ public static String generateOutputFileName(File inputFile) {
77
+ String n = inputFile.getAbsolutePath();
78
+ return n.substring(0,n.lastIndexOf(".")) + "_toxTree.sdf";
79
+ }
80
+
81
+ }
@@ -0,0 +1,497 @@
1
+ /*
2
+ Copyright Ideaconsult Ltd. (C) 2005-2007
3
+
4
+ Contact: nina@acad.bg
5
+
6
+ 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
9
+ of the License, or (at your option) any later version.
10
+ 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
12
+ of your source code files, and to any copyright notice that you may distribute
13
+ with programs based on this work.
14
+
15
+ This program is distributed in the hope that it will be useful,
16
+ 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.
19
+
20
+ You should have received a copy of the GNU General Public License
21
+ along with this program; if not, write to the Free Software
22
+ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
23
+
24
+ */
25
+ package toxTree.io.batch;
26
+
27
+ import java.io.File;
28
+ import java.io.FileNotFoundException;
29
+ import java.io.FileOutputStream;
30
+ import java.io.IOException;
31
+ import java.io.ObjectOutputStream;
32
+ import java.io.OutputStream;
33
+ import java.util.Calendar;
34
+ import java.util.Date;
35
+ import java.util.Observable;
36
+ import java.util.TimeZone;
37
+ import java.util.logging.Level;
38
+ import java.util.logging.Logger;
39
+
40
+ /**
41
+ * Accessing & serializing Array: Throwing exception in jre6 while it works in jre5
42
+ * http://bugs.sun.com/bugdatabase/view_bug.do?bug_id=6554519
43
+ * An abstract class to support Batch processing with several fail safe options
44
+ *
45
+ * @author Nina jeliazkova <b>Modified</b> 2005-9-4
46
+ */
47
+ public abstract class BatchProcessing extends Observable implements
48
+ IBatchProcessing {
49
+
50
+ /**
51
+ * Comment for <code>serialVersionUID</code>
52
+ */
53
+ private static final long serialVersionUID = 1L;
54
+
55
+ protected int saveStateFrequency = 50;
56
+
57
+ protected FileState inputFile = null;
58
+
59
+ protected FileState outputFile = null;
60
+
61
+ protected Date dateCreated = null;
62
+
63
+ protected Date dateLastSaved = null;
64
+
65
+ protected transient File configFile = null;
66
+
67
+ protected transient String tmpDir = null;
68
+
69
+ protected transient boolean deleteConfigOnSuccess = false;
70
+
71
+ protected static transient String MSG_FILEDONOTEXISTS = "File do not exists!\t";
72
+
73
+ protected static transient String MSG_CANTCREATEFILE = "Can't create file!\t";
74
+
75
+ protected static transient String MSG_OPEN = "Opening input file\t";
76
+
77
+ protected static transient String MSG_UNSUPPORTEDFORMAT = "UNSUPPORTED FORMAT\t";
78
+
79
+ protected static transient String MSG_ERRORSAVE = "Error when writing file\t";
80
+
81
+ protected static transient String MSG_ERRORCOUNTING = "Error when counting records in\t";
82
+
83
+ protected transient static Logger logger = Logger.getLogger(BatchProcessing.class.getName());
84
+
85
+ protected static transient String[] statusMsg = {
86
+ "Batch processing not started", "Batch running",
87
+ "Batch processing finished", "Batch processing paused",
88
+ "Batch processing aborted", "Batch processing not configured" };
89
+
90
+ public final static transient int STATUS_NOTSTARTED = 0;
91
+
92
+ public final static transient int STATUS_RUNNING = 1;
93
+
94
+ public final static transient int STATUS_FINISHED = 2;
95
+
96
+ public final static transient int STATUS_PAUSED = 3;
97
+
98
+ public final static transient int STATUS_ABORTED = 4;
99
+
100
+ public final static transient int STATUS_NOTINITIALIZED = 5;
101
+
102
+ public int status = STATUS_NOTINITIALIZED;
103
+
104
+ /**
105
+ * Creates empty BatchProcessing it should be configured prior to use
106
+ */
107
+ public BatchProcessing() {
108
+ super();
109
+ setStatus(STATUS_NOTINITIALIZED);
110
+ dateCreated = Calendar.getInstance(TimeZone.getDefault()).getTime();
111
+ dateLastSaved = Calendar.getInstance(TimeZone.getDefault()).getTime();
112
+ }
113
+
114
+ /**
115
+ * Creates BatchProcessing given input and output file names
116
+ *
117
+ * @param input
118
+ * Input filename; should exists
119
+ * @param output
120
+ * Results (output) filename ; deleted if exists
121
+ * @throws BatchProcessingException -
122
+ * if input file do not exists - if output file can't be deleted
123
+ * and a new one created; - on any IOException
124
+ */
125
+ public BatchProcessing(String input, String output)
126
+ throws BatchProcessingException {
127
+ this();
128
+ inputFile = new FileState(input);
129
+ openInputFile();
130
+ outputFile = new FileState(output);
131
+ createOutputFile();
132
+ setStatus(STATUS_NOTSTARTED);
133
+ }
134
+
135
+ /**
136
+ * Creates BatchProcessing given input and output file names
137
+ *
138
+ * @param input
139
+ * Input filename; should exists
140
+ * @param output
141
+ * Results (output) filename ; deleted if exists
142
+ * @throws BatchProcessingException -
143
+ * if input file do not exists - if output file can't be deleted
144
+ * and a new one created; - on any IOException
145
+ */
146
+ public BatchProcessing(File input, File output)
147
+ throws BatchProcessingException {
148
+ this();
149
+ if (input == null)
150
+ throw new BatchProcessingException("No input file!");
151
+ inputFile = new FileState(input);
152
+ openInputFile();
153
+ if (output == null)
154
+ throw new BatchProcessingException("No output file!");
155
+ outputFile = new FileState(output);
156
+ createOutputFile();
157
+ setStatus(STATUS_NOTSTARTED);
158
+ }
159
+
160
+ public void openInputFile() throws BatchProcessingException {
161
+ if (inputFile.getFile() == null)
162
+ inputFile.setFile(inputFile.createFile());
163
+ if (!inputFile.getFile().exists()) {
164
+ logger.fine(MSG_FILEDONOTEXISTS+ inputFile.getFilename());
165
+ throw new BatchProcessingException(MSG_FILEDONOTEXISTS
166
+ + inputFile.getFilename());
167
+ }
168
+ }
169
+
170
+ public void createOutputFile() throws BatchProcessingException {
171
+ if (inputFile.filename.equals(outputFile.filename))
172
+ throw new BatchProcessingException("Input and Output files are the same!");
173
+ logger.fine("Creating output file\t"+ outputFile.filename);
174
+ if (outputFile.getFile() == null)
175
+ outputFile.setFile(outputFile.createFile());
176
+ /*
177
+ * try { //logger.info("Creating output file\t",outputFile.filename); if
178
+ * (outputFile.getFile() == null)
179
+ * outputFile.setFile(outputFile.createFile());
180
+ *
181
+ * if (!outputFile.getFile().createNewFile()) {
182
+ * outputFile.getFile().delete(); if
183
+ * (!outputFile.getFile().createNewFile()) { //again unsuccessful throw
184
+ * new BatchProcessingException(MSG_CANTCREATEFILE +
185
+ * outputFile.getFilename()); }
186
+ *
187
+ * } catch (IOException x) { logger.error(x); throw new
188
+ * BatchProcessingException(x); }
189
+ */
190
+ }
191
+
192
+ /*
193
+ * (non-Javadoc)
194
+ *
195
+ * @see toxTree.io.IBatchProcessing#start()
196
+ */
197
+ public void start() throws BatchProcessingException {
198
+
199
+ if (isStatus(STATUS_NOTSTARTED) || isStatus(STATUS_PAUSED)) {
200
+
201
+ if (isStatus(STATUS_PAUSED))
202
+ logger.info("Resume batch processing after pause");
203
+ if (configFile == null)
204
+ configFile = createConfigFile();
205
+
206
+ setStatus(STATUS_RUNNING);
207
+ long startRecord = 0;
208
+ long record = 0;
209
+ while (hasNextRecord() && (status == STATUS_RUNNING)) {
210
+
211
+ readRecord();
212
+ try {
213
+ processRecord();
214
+ } catch (BatchProcessingException x) {
215
+ logger.log(Level.SEVERE,x.getMessage(),x);
216
+ }
217
+ inputFile.setCurrentRecord(inputFile.getCurrentRecord() + 1);
218
+ writeRecord();
219
+ outputFile.setCurrentRecord(outputFile.getCurrentRecord() + 1);
220
+
221
+ record++;
222
+ if (((record - startRecord) % saveStateFrequency) == 0) {
223
+ saveConfig();
224
+ startRecord = 0;
225
+ }
226
+ setChanged();
227
+ notifyObservers();
228
+ }
229
+ if (status == STATUS_RUNNING) {
230
+ setStatus(STATUS_FINISHED);
231
+ close();
232
+ } else if (status != STATUS_PAUSED)
233
+ close();
234
+ // save state finally
235
+ saveConfig();
236
+
237
+ if (deleteConfigOnSuccess && (status == STATUS_FINISHED)) {
238
+ configFile.delete();
239
+ }
240
+ } else
241
+ throw new BatchProcessingException(statusMsg[status]);
242
+ }
243
+
244
+ /*
245
+ * (non-Javadoc)
246
+ *
247
+ * @see toxTree.io.IBatchProcessing#close()
248
+ */
249
+ public void close() throws BatchProcessingException {
250
+ if ((status != STATUS_RUNNING) && (status != STATUS_PAUSED)) {
251
+ closeInputFile();
252
+ closeOutputFile();
253
+ }
254
+
255
+ }
256
+
257
+ /*
258
+ * (non-Javadoc)
259
+ *
260
+ * @see toxTree.io.IBatchProcessing#pause()
261
+ */
262
+ public void pause() throws BatchProcessingException {
263
+ setStatus(STATUS_PAUSED);
264
+ }
265
+
266
+ /*
267
+ * (non-Javadoc)
268
+ *
269
+ * @see toxTree.io.IBatchProcessing#cancel()
270
+ */
271
+ public void cancel() throws BatchProcessingException {
272
+ setStatus(STATUS_ABORTED);
273
+ }
274
+
275
+ public void saveConfig() throws BatchProcessingException {
276
+ if ((inputFile == null) || (outputFile == null))
277
+ throw new BatchProcessingException("Empty input/output files!");
278
+ dateLastSaved = Calendar.getInstance(TimeZone.getDefault()).getTime();
279
+ FileOutputStream configStream = null;
280
+ try {
281
+ configStream = new FileOutputStream(configFile);
282
+ saveConfig(configStream);
283
+ configStream.close();
284
+ } catch (FileNotFoundException x) {
285
+ configStream = null;
286
+ logger.log(Level.SEVERE,x.getMessage(),x);
287
+ } catch (IOException x) {
288
+ configStream = null;
289
+ logger.log(Level.SEVERE,x.getMessage(),x);
290
+ }
291
+ setChanged();
292
+ notifyObservers();
293
+
294
+ }
295
+
296
+ /*
297
+ * (non-Javadoc)
298
+ *
299
+ * @see toxTree.io.IBatchProcessing#saveConfig()
300
+ */
301
+ public void saveConfig(OutputStream out) throws BatchProcessingException {
302
+ if (out == null)
303
+ throw new BatchProcessingException("Can't save batch state!");
304
+ try {
305
+ logger.fine("Save state\t"+ configFile.toString());
306
+ ObjectOutputStream os = new ObjectOutputStream(out);
307
+ os.writeObject(this);
308
+ os.close();
309
+ } catch (IOException x) {
310
+ throw new BatchProcessingException(x);
311
+ }
312
+ }
313
+
314
+ /*
315
+ * (non-Javadoc)
316
+ *
317
+ * @see toxTree.io.IBatchProcessing#loadState()
318
+ */
319
+ public void loadConfig() throws BatchProcessingException {
320
+ // TODO loadState
321
+ }
322
+
323
+ /**
324
+ * @return Returns the status.
325
+ */
326
+ public synchronized boolean isStatus(int status) {
327
+ return this.status == status;
328
+ }
329
+
330
+ /**
331
+ * @param status
332
+ * The status to set.
333
+ */
334
+ protected synchronized void setStatus(int status) {
335
+ this.status = status;
336
+ logger.info(statusMsg[status]);
337
+ setChanged();
338
+ notifyObservers();
339
+ }
340
+
341
+ /*
342
+ * (non-Javadoc)
343
+ *
344
+ * @see java.lang.Object#toString()
345
+ */
346
+ @Override
347
+ public String toString() {
348
+ return statusMsg[status];
349
+ // + " Records Read "+inputFile.getCurrentRecord() + " Written
350
+ // "+outputFile.getCurrentRecord();
351
+ // return statusMsg[status] + "\n" + inputFile.toString() + "\n" +
352
+ // outputFile.toString();
353
+ }
354
+
355
+ /**
356
+ * BatchProcessing saves its state on each saveStateFrequency records
357
+ *
358
+ * @return Returns the saveStateFrequency.
359
+ */
360
+ public synchronized int getSaveStateFrequency() {
361
+ return saveStateFrequency;
362
+ }
363
+
364
+ /**
365
+ * BatchProcessing saves its state on each saveStateFrequency records
366
+ *
367
+ * @param saveStateFrequency
368
+ * The saveStateFrequency to set.
369
+ */
370
+ public synchronized void setSaveStateFrequency(int saveStateFrequency) {
371
+ this.saveStateFrequency = saveStateFrequency;
372
+ }
373
+
374
+ public String getTempDir() {
375
+ if (tmpDir == null) {
376
+ tmpDir = System.getProperty("java.io.tmpdir");
377
+ }
378
+ return tmpDir;
379
+ }
380
+
381
+ public File createConfigFile() {
382
+ try {
383
+ deleteConfigOnSuccess = true;
384
+ return File.createTempFile(BatchProcessing.class.getName(), ".tmp");
385
+ } catch (IOException x) {
386
+ logger.log(Level.SEVERE,x.getMessage(),x);
387
+ return null;
388
+ }
389
+ // return new File(new
390
+ // File(getTempDir()),BatchProcessing.class.getName()+".tmp");
391
+
392
+ }
393
+
394
+ /**
395
+ * Where to store batchprocessing configuration itself
396
+ *
397
+ * @return Returns the configFile.
398
+ */
399
+ public File getConfigFile() {
400
+ return configFile;
401
+ }
402
+
403
+ /**
404
+ * @param configFile
405
+ * The configFile to set.
406
+ */
407
+ public void setConfigFile(File configFile) {
408
+ deleteConfigOnSuccess = false;
409
+ this.configFile = configFile;
410
+ }
411
+
412
+ /*
413
+ * (non-Javadoc)
414
+ *
415
+ * @see java.lang.Object#equals(java.lang.Object)
416
+ */
417
+ @Override
418
+ public boolean equals(Object obj) {
419
+ BatchProcessing bp = (BatchProcessing) obj;
420
+ return (status == bp.getStatus()) && (inputFile.equals(bp.inputFile))
421
+ && (outputFile.equals(bp.outputFile));
422
+ }
423
+
424
+ /**
425
+ * @return Returns the status.
426
+ */
427
+ public synchronized int getStatus() {
428
+ return status;
429
+ }
430
+
431
+ /**
432
+ * Returns the number of records read from the input file
433
+ */
434
+ public long getReadRecordsCount() {
435
+ return inputFile.getCurrentRecord() + 1;
436
+ }
437
+
438
+ /**
439
+ * Returns the number of records written to the output file
440
+ */
441
+ public long getWrittenRecordsCount() {
442
+ return outputFile.getCurrentRecord() + 1;
443
+ }
444
+
445
+ /*
446
+ *
447
+ * public void run() { try { start(); } catch (BatchProcessingException x ) {
448
+ * logger.error(x); } }
449
+ */
450
+ /**
451
+ * @return Returns the inputFile.
452
+ */
453
+ public synchronized FileState getInputFile() {
454
+ return inputFile;
455
+ }
456
+
457
+ /**
458
+ * @return Returns the outputFile.
459
+ */
460
+ public synchronized FileState getOutputFile() {
461
+ return outputFile;
462
+ }
463
+
464
+ public boolean isRunning() {
465
+ return status == STATUS_RUNNING;
466
+ }
467
+
468
+ public boolean isPaused() {
469
+ return status == STATUS_PAUSED;
470
+ }
471
+
472
+ public boolean isCancelled() {
473
+ return status == STATUS_ABORTED;
474
+ }
475
+
476
+ /*
477
+ * (non-Javadoc)
478
+ *
479
+ * @see toxTree.io.batch.IBatchProcessing#getDateCreated()
480
+ */
481
+ public Date getDateCreated() {
482
+
483
+ return dateCreated;
484
+ }
485
+
486
+ /*
487
+ * (non-Javadoc)
488
+ *
489
+ * @see toxTree.io.batch.IBatchProcessing#getDateLastProcessed()
490
+ */
491
+ public Date getDateLastProcessed() {
492
+
493
+ return dateLastSaved;
494
+ }
495
+
496
+
497
+ }