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 +1,439 @@
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.data;
26
+
27
+ import java.io.File;
28
+ import java.io.FileInputStream;
29
+ import java.io.FileOutputStream;
30
+ import java.io.FileReader;
31
+ import java.io.FileWriter;
32
+ import java.io.IOException;
33
+ import java.io.InputStream;
34
+ import java.util.List;
35
+ import java.util.logging.Level;
36
+ import java.util.logging.Logger;
37
+
38
+ import javax.vecmath.Point2d;
39
+ import javax.vecmath.Vector2d;
40
+
41
+ import org.openscience.cdk.DefaultChemObjectBuilder;
42
+ import org.openscience.cdk.MoleculeSet;
43
+ import org.openscience.cdk.exception.CDKException;
44
+ import org.openscience.cdk.graph.ConnectivityChecker;
45
+ import org.openscience.cdk.interfaces.IAtom;
46
+ import org.openscience.cdk.interfaces.IAtomContainer;
47
+ import org.openscience.cdk.interfaces.IChemFile;
48
+ import org.openscience.cdk.interfaces.IChemObjectBuilder;
49
+ import org.openscience.cdk.interfaces.IMolecule;
50
+ import org.openscience.cdk.interfaces.IMoleculeSet;
51
+ import org.openscience.cdk.interfaces.IPseudoAtom;
52
+ import org.openscience.cdk.io.DefaultChemObjectWriter;
53
+ import org.openscience.cdk.io.ISimpleChemObjectReader;
54
+ import org.openscience.cdk.io.MDLV2000Reader;
55
+ import org.openscience.cdk.io.SMILESReader;
56
+ import org.openscience.cdk.layout.StructureDiagramGenerator;
57
+ import org.openscience.cdk.silent.SilentChemObjectBuilder;
58
+ import org.openscience.cdk.smiles.FixBondOrdersTool;
59
+ import org.openscience.cdk.templates.MoleculeFactory;
60
+ import org.openscience.cdk.tools.CDKHydrogenAdder;
61
+ import org.openscience.cdk.tools.manipulator.AtomContainerManipulator;
62
+ import org.openscience.cdk.tools.manipulator.ChemFileManipulator;
63
+
64
+ import toxTree.core.IMoleculesIterator;
65
+ import toxTree.exceptions.ToxTreeIOException;
66
+ import toxTree.io.PDFWriter;
67
+ import ambit2.core.config.AmbitCONSTANTS;
68
+ import ambit2.core.data.MoleculeTools;
69
+ import ambit2.core.io.DelimitedFileFormat;
70
+ import ambit2.core.io.DelimitedFileReader;
71
+ import ambit2.core.io.DelimitedFileWriter;
72
+ import ambit2.core.io.MDLWriter;
73
+ import ambit2.core.io.MyIteratingMDLReader;
74
+ import ambit2.core.io.ReaderFactoryExtended;
75
+
76
+
77
+ /**
78
+ * Contains molecules <ul>
79
+ * <li>loaded from a file,
80
+ * <li>entered by SMILES {@link toxtree.ui.molecule.SmilesEntryPanel}
81
+ * <li>entered by structure diagram editor {@link toxTree.ui.molecule.JChemPaintDialog}
82
+ * </ul>
83
+ * @author Nina Jeliazkova
84
+ * <b>Modified</b> 2005-9-3
85
+ */
86
+ public class MoleculesIterator implements IMoleculesIterator {
87
+
88
+ private static transient StructureDiagramGenerator sdg = null;
89
+ protected ListOfAtomContainers containers = null;
90
+ protected int currentNo = 0;
91
+ protected transient static Logger logger = Logger.getLogger(MoleculesIterator.class.getName());
92
+ protected int status = 0; //0-OK 1-reading 2-writing
93
+ protected String filename = "";
94
+ /**
95
+ * Comment for <code>serialVersionUID</code>
96
+ */
97
+ private static final long serialVersionUID = 8781174694308416291L;
98
+
99
+ /**
100
+ *
101
+ */
102
+ public MoleculesIterator() {
103
+ super();
104
+ containers = new ListOfAtomContainers();
105
+
106
+ IMolecule molecule = MoleculeFactory.makeAlkane(6);
107
+ molecule.setProperty(AmbitCONSTANTS.NAMES,"Created from SMILES");
108
+ molecule.setProperty(AmbitCONSTANTS.SMILES,"CCCCCC");
109
+ containers.addAtomContainer(molecule);
110
+ currentNo = 0;
111
+ }
112
+
113
+ /* (non-Javadoc)
114
+ * @see java.util.Iterator#remove()
115
+ */
116
+ public void remove() {
117
+
118
+ }
119
+ public IAtomContainer getAtomContainer(int index) {
120
+ return getContainers().getAtomContainer(index);
121
+ }
122
+ /* (non-Javadoc)
123
+ * @see java.util.Iterator#hasNext()
124
+ */
125
+ public boolean hasNext() {
126
+ if (getContainers() == null) return false;
127
+ return ((currentNo+1) < getContainers().getAtomContainerCount());
128
+ }
129
+
130
+ /* (non-Javadoc)
131
+ * @see java.util.Iterator#next()
132
+ */
133
+ public Object next() {
134
+ if (getContainers() == null) return setCurrentNo(0);
135
+ else return setCurrentNo(currentNo+1);
136
+ }
137
+
138
+
139
+ /**
140
+ * @return Returns the molecules.
141
+ */
142
+ public IAtomContainer[] getMolecules() {
143
+ return getContainers().getAtomContainers();
144
+ }
145
+ /**
146
+ * @param molecules The molecules to set.
147
+ */
148
+ public void setMolecules(List molecules) {
149
+ containers.clear();
150
+ for (int i=0; i < molecules.size(); i++ )
151
+ if (molecules.get(i) instanceof IAtomContainer)
152
+ containers.add((IAtomContainer)molecules.get(i));
153
+ currentNo = 0;
154
+ }
155
+ /**
156
+ * @return Returns the currentNo.
157
+ */
158
+ public int getCurrentNo() {
159
+ return currentNo;
160
+ }
161
+ public void clear() {
162
+ currentNo = -1;
163
+ containers.clear();
164
+ filename = "";
165
+ }
166
+ public Object prev() {
167
+ if (getContainers() == null) return setCurrentNo(0);
168
+ else return setCurrentNo(currentNo-1);
169
+ }
170
+
171
+ public Object first() {
172
+ if (getContainers() == null) return setCurrentNo(0);
173
+ else return setCurrentNo(0);
174
+ }
175
+ public Object last() {
176
+ if (getContainers() == null) return setCurrentNo(0);
177
+ else return setCurrentNo(containers.size()-1);
178
+ }
179
+ public IAtomContainer setCurrentNo(int record) {
180
+ if (getContainers() == null) currentNo = 0;
181
+ else {
182
+ currentNo = record;
183
+ if (currentNo < 0) currentNo = 0;
184
+ else if (currentNo >= getMoleculesCount())
185
+ currentNo = getMoleculesCount()-1;
186
+ }
187
+ return getMolecule();
188
+ }
189
+ /**
190
+ * @return Returns the molecule.
191
+ */
192
+ public IAtomContainer getMolecule() {
193
+ if ((currentNo >= 0) && (currentNo < containers.size()))
194
+ return getContainers().getAtomContainer(currentNo);
195
+ else
196
+ return null;
197
+ }
198
+ public int getMoleculesCount() {
199
+ return getContainers().getAtomContainerCount();
200
+ }
201
+ public void addMolecule(IAtomContainer mol) {
202
+ if (getContainers() == containers) {
203
+ containers.addAtomContainer(mol);
204
+ last();
205
+ }
206
+ }
207
+ public void setMolecule(IAtomContainer mol) {
208
+ if (getContainers() == containers) {
209
+ containers.set(currentNo,mol);
210
+ }
211
+ }
212
+ protected void useIterativeReader(InputStream in) {
213
+ containers.clear();
214
+ FixBondOrdersTool fbt = new FixBondOrdersTool();
215
+ IChemObjectBuilder builder = SilentChemObjectBuilder.getInstance();
216
+ MyIteratingMDLReader reader = new MyIteratingMDLReader(in, builder);
217
+ int r = 0;
218
+ CDKHydrogenAdder hadder = CDKHydrogenAdder.getInstance(builder);
219
+ while (reader.hasNext()) {
220
+ Object o = reader.next();
221
+ if (o instanceof IAtomContainer) {
222
+ IAtomContainer mol = (IAtomContainer)o;
223
+ try {
224
+ AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
225
+ for (IAtom atom : mol.atoms())
226
+ if ( !(atom instanceof IPseudoAtom) && (atom.getAtomTypeName() != null))
227
+ hadder.addImplicitHydrogens(mol, atom);
228
+ //mol = fbt.kekuliseAromaticRings((IMolecule)mol);
229
+ //CDKHueckelAromaticityDetector.detectAromaticity(mol);
230
+ } catch (Exception x) {
231
+ x.printStackTrace();
232
+ }
233
+
234
+ containers.add(mol);
235
+
236
+ r++;
237
+ }
238
+ }
239
+ currentNo = 0;
240
+ }
241
+ public List openFile(File input) throws ToxTreeIOException {
242
+ ReaderFactoryExtended factory = new ReaderFactoryExtended();
243
+ filename = input.getAbsolutePath();
244
+ try {
245
+ if (!input.isDirectory()) {
246
+ ISimpleChemObjectReader reader=null;
247
+ logger.fine("Trying to read\t"+input);
248
+ String fe = input.toString().toLowerCase();
249
+ if (fe.endsWith(".csv")) {
250
+ reader = new DelimitedFileReader(new FileReader(input));
251
+ logger.fine("Expecting SMILES format...");
252
+ } else if (fe.endsWith(".txt")) {
253
+ reader = new DelimitedFileReader(new FileReader(input),new DelimitedFileFormat("\t ",'"'));
254
+ logger.fine("Expecting TXT format...");
255
+ } else if (fe.endsWith(".smi")) {
256
+ reader = new SMILESReader(new FileReader(input));
257
+ logger.fine("Expecting SMILES format...");
258
+ } else if (fe.endsWith(".sdf")) {
259
+
260
+ //reader = new MDLReader(new FileReader(input));
261
+ logger.fine("Expecting SDF format...");
262
+ useIterativeReader(new FileInputStream(input));
263
+ return null;
264
+ } else if (fe.endsWith(".mol")) {
265
+
266
+ //reader = new MDLReader(new FileReader(input));
267
+ logger.fine("Expecting MOL format...");
268
+ reader = new MDLV2000Reader(new FileReader(input));
269
+
270
+ } else
271
+ reader = factory.createReader(new FileReader(input));
272
+
273
+ if (reader != null) {
274
+ try {
275
+ IChemFile content = (IChemFile)reader.read(MoleculeTools.newChemFile(SilentChemObjectBuilder.getInstance()));
276
+ //SetOfMolecules content = (SetOfMolecules) reader.read(new SetOfMolecules());
277
+ reader.close();
278
+ if (content == null) {
279
+ throw new ToxTreeIOException(MSG_EMPTYFILE,filename);
280
+ }
281
+ // apply modifications
282
+ // AtomContainer[] c = content.getAtomContainers();
283
+ List c = ChemFileManipulator.getAllAtomContainers(content);
284
+ if (c.size() <= 0) {
285
+ throw new ToxTreeIOException(MSG_EMPTYFILE,filename);
286
+ } if ((c.size() == 1) && (fe.endsWith(".mol")) && (c.get(0) != null)) {
287
+ ((IAtomContainer)c.get(0)).setProperty(AmbitCONSTANTS.NAMES,filename);
288
+ }
289
+ if (!(c.get(0) instanceof IAtomContainer)) {
290
+ throw new ToxTreeIOException(MSG_EMPTYFILE + " found " + c.get(0).getClass().getName(),filename);
291
+ }
292
+ logger.fine(MSG_OPENSUCCESS+filename+"\tMolecules read from file\t"+c.size());
293
+ return c;
294
+ } catch (CDKException x) {
295
+ throw new ToxTreeIOException(MSG_ERRORONOPEN,x,filename);
296
+ } catch (Exception x) {
297
+ throw new ToxTreeIOException(MSG_ERRORONOPEN,x,filename);
298
+ }
299
+ } else {
300
+ throw new ToxTreeIOException(MSG_UNSUPPORTEDFORMAT,filename);
301
+ }
302
+ } else throw new ToxTreeIOException("Input is a directory!",filename);
303
+ } catch (IOException x) {
304
+ throw new ToxTreeIOException(MSG_ERRORONOPEN,x,filename);
305
+ } catch (Exception x) {
306
+ throw new ToxTreeIOException(MSG_ERRORONOPEN,x,filename);
307
+ }
308
+ }
309
+ public void saveFile(File output) throws ToxTreeIOException {
310
+ DefaultChemObjectWriter writer = null;
311
+ String filename = "";
312
+ MDLWriter mdlWriter = null;
313
+ try {
314
+ filename = output.toString();
315
+ if (filename.toLowerCase().endsWith(".sdf")) {
316
+ mdlWriter = new MDLWriter(new FileWriter(output));
317
+ mdlWriter.dontWriteAromatic();
318
+ writer = mdlWriter;
319
+ } else if (filename.toLowerCase().endsWith(".csv")) {
320
+ writer = new DelimitedFileWriter(new FileWriter(output));
321
+ mdlWriter = null;
322
+ } else if (filename.toLowerCase().endsWith(".txt")) {
323
+ writer = new DelimitedFileWriter(new FileWriter(output),new DelimitedFileFormat("\t " ,'"'));
324
+ mdlWriter = null;
325
+ } else if (filename.toLowerCase().endsWith(".pdf")) {
326
+ writer = new PDFWriter(new FileOutputStream(output));
327
+ mdlWriter = null;
328
+ }
329
+ if (writer != null) {
330
+
331
+ //first();
332
+ int c =0;
333
+ for (int record =0; record < getContainers().getAtomContainerCount(); record++) {
334
+ IAtomContainer ac = getContainers().getAtomContainer(record);
335
+ if (ac !=null) {
336
+ c++;
337
+ logger.finer("Writing compound \t"+Integer.toString(record));
338
+ if (mdlWriter != null) {
339
+ mdlWriter.setSdFields(ac.getProperties());
340
+ }
341
+ try {
342
+ writer.write(ac);
343
+ } catch (Exception x) {
344
+ logger.log(Level.SEVERE,ac.toString(),x);
345
+ }
346
+ }
347
+ }
348
+ writer.close();
349
+ logger.fine(MSG_SAVESUCCESS+filename+"\tCompounds written\t"+Integer.toString(c));
350
+ } else {
351
+ throw new ToxTreeIOException(MSG_UNSUPPORTEDFORMAT,filename);
352
+ }
353
+ } catch (CDKException x) {
354
+
355
+ throw new ToxTreeIOException(MSG_ERRORONSAVE,x,filename);
356
+ } catch (IOException x) {
357
+ throw new ToxTreeIOException(MSG_ERRORONSAVE,x,filename);
358
+
359
+ } catch (Exception x) {
360
+ throw new ToxTreeIOException(MSG_ERRORONSAVE,x,filename);
361
+ }
362
+ }
363
+ public boolean isReading() {
364
+ return status == 1;
365
+ }
366
+ public boolean isWriting() {
367
+ return status == 2;
368
+ }
369
+ public String getStatus() {
370
+ switch (status) {
371
+ case 0: return "Compound(s) loaded\t" + getMoleculesCount();
372
+ case 1: return "Reading file ...";
373
+ case 2: return "Writing file ...";
374
+ default: return "Unknown";
375
+ }
376
+ }
377
+ public void setReading() {
378
+ status = 1;
379
+ }
380
+ public void setWriting() {
381
+ status = 2;
382
+ }
383
+ public void setDone(boolean success) {
384
+ status = 0;
385
+
386
+ if (!success) {
387
+ if (containers.getAtomContainerCount() == 0)
388
+ filename = "";
389
+ }
390
+ }
391
+
392
+ @Override
393
+ public String toString() {
394
+ return filename;
395
+ }
396
+ public IMoleculeSet getSetOfAtomContainers() {
397
+ IMoleculeSet c = new MoleculeSet();
398
+ for (int i=0; i< getContainers().getAtomContainerCount();i++)
399
+ c.addAtomContainer(getContainers().getAtomContainer(i));
400
+ return c;
401
+ }
402
+ public IMoleculeSet getMoleculeForEdit() throws Exception {
403
+ IChemObjectBuilder builder4jcp = DefaultChemObjectBuilder.getInstance(); //JCP still works with default builders
404
+ sdg = null;
405
+ sdg = new StructureDiagramGenerator();
406
+ IMoleculeSet m = null;
407
+ //JCP crashes if empty molecule is submitted, so let's give it single C atom
408
+ if ((getMolecule()==null) || (getMolecule().getAtomCount()==0)) {
409
+ IMolecule mol = MoleculeTools.newMolecule(builder4jcp);
410
+ IAtom a = MoleculeTools.newAtom(builder4jcp,"C");
411
+ a.setPoint2d(new Point2d(0,0));
412
+ mol.addAtom(a);
413
+ m = MoleculeTools.newMoleculeSet(builder4jcp);
414
+ m.addMolecule(mol);
415
+ } else {
416
+ m = ConnectivityChecker.partitionIntoMolecules(getMolecule());
417
+ //IMoleculeSet m = new MoleculeSet();
418
+ for (int i=0; i< m.getMoleculeCount();i++) {
419
+ IMolecule a = m.getMolecule(i);
420
+ sdg.setMolecule((IMolecule)a);
421
+ sdg.generateCoordinates(new Vector2d(0,1));
422
+ //clean valencies, otherwise JCP shows valencies (e.g. C(v4) ) on every atom
423
+ for (IAtom atom : sdg.getMolecule().atoms())
424
+ atom.setValency(null);
425
+ m.replaceAtomContainer(i, MoleculeTools.copyChangeBuilders(sdg.getMolecule(),builder4jcp));
426
+ }
427
+ }
428
+ return m;
429
+ }
430
+ public String getFilename() {
431
+ return filename;
432
+ }
433
+
434
+ protected ListOfAtomContainers getContainers() {
435
+ return containers;
436
+ }
437
+
438
+
439
+ }
@@ -0,0 +1,210 @@
1
+ /*
2
+ Copyright (C) 2005-2006
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 Lesser General Public License
8
+ as published by the Free Software Foundation; either version 2.1
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 Lesser General Public License for more details.
19
+
20
+ You should have received a copy of the GNU Lesser General Public License
21
+ along with this program; if not, write to the Free Software
22
+ Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA
23
+ */
24
+
25
+ package toxTree.data;
26
+
27
+ import java.awt.Dimension;
28
+ import java.awt.FlowLayout;
29
+ import java.awt.LayoutManager;
30
+ import java.awt.event.ActionEvent;
31
+ import java.awt.event.ActionListener;
32
+ import java.awt.event.FocusEvent;
33
+ import java.util.Collection;
34
+ import java.util.Iterator;
35
+ import java.util.Map;
36
+
37
+ import javax.swing.BorderFactory;
38
+ import javax.swing.BoxLayout;
39
+ import javax.swing.JComboBox;
40
+ import javax.swing.JComponent;
41
+ import javax.swing.JLabel;
42
+ import javax.swing.JOptionPane;
43
+
44
+ import org.openscience.cdk.interfaces.IChemObject;
45
+
46
+ import toxTree.exceptions.FilterException;
47
+
48
+ public class ObjectPropertyFilter extends AbstractFilter {
49
+ public static String p_tag = "tag";
50
+ public static String p_value="value";
51
+ public ObjectPropertyFilter() throws FilterException {
52
+ super();
53
+ }
54
+ public ObjectPropertyFilter(Object key, Object value) throws FilterException {
55
+ this();
56
+ if ((key ==null) || (key.equals("")))
57
+ throw new FilterException("The condition \""+key+"\"=\""+value+"\" can not be created!");
58
+ setProperty(p_tag, key);
59
+ setProperty(p_value, value);
60
+ }
61
+
62
+ @Override
63
+ public void setProperties(Map properties) {
64
+
65
+ Iterator i = properties.keySet().iterator();
66
+ while (i.hasNext()) {
67
+ Object key = i.next();
68
+ setProperty(key.toString(), properties.get(key));
69
+ }
70
+ }
71
+
72
+ @Override
73
+ public void setProperty(String key, Object value) {
74
+ if (p_tag.equals(key) || p_value.equals(key))
75
+ super.setProperty(key, value);
76
+ //else ignore
77
+ }
78
+ public boolean accept(IChemObject object) {
79
+ Object key = parameters.get(p_tag);
80
+ return acceptProperty(object.getProperty(key));
81
+ }
82
+
83
+
84
+ public boolean acceptProperty(Object value) {
85
+ try {
86
+ if (value == null) return false;
87
+ Object values = parameters.get(p_value);
88
+ if (values instanceof Collection)
89
+ return ((Collection)values).contains(value);
90
+ else return values.toString().equals(value.toString());
91
+ } catch (Exception x) {
92
+ x.printStackTrace();
93
+ return false;
94
+ }
95
+
96
+ //return this.value.equals(value);
97
+ }
98
+
99
+ @Override
100
+ public String toString() {
101
+ return parameters.toString();
102
+ }
103
+ public Object getTag() {
104
+ return getProperty(p_tag);
105
+ }
106
+ public void setTag(Object property) {
107
+ setProperty(p_tag,property);
108
+
109
+ }
110
+ public Object getValue() {
111
+ return getProperty(p_value);
112
+ }
113
+ public void setValue(Object property) {
114
+ setProperty(p_value,property);
115
+
116
+ }
117
+ @Override
118
+ public boolean equals(Object arg0) {
119
+ ObjectPropertyFilter pf = (ObjectPropertyFilter) arg0;
120
+ return getTag().equals(pf.getTag()) && getValue().equals(pf.getValue());
121
+ }
122
+ @Override
123
+ public JComponent getEditor() {
124
+ return new ObjectPropertyFilterEditor("",this);
125
+ }
126
+
127
+
128
+ }
129
+
130
+ class ObjectPropertyFilterEditor extends AbstractFilterEditor implements ActionListener {
131
+ /**
132
+ *
133
+ */
134
+ private static final long serialVersionUID = 4964600959825654563L;
135
+ protected JLabel keyLabel;
136
+ protected JComboBox keyField;
137
+ protected JLabel valueLabel;
138
+ protected JComboBox valueField;
139
+ public ObjectPropertyFilterEditor(String title, ObjectPropertyFilter filter) {
140
+ this(new FlowLayout(),title,filter);
141
+ }
142
+ public ObjectPropertyFilterEditor(LayoutManager layout,String title, ObjectPropertyFilter filter) {
143
+ super(layout,title,filter);
144
+ setLayout(new BoxLayout(this,BoxLayout.PAGE_AXIS));
145
+ Object key = filter.getProperty(ObjectPropertyFilter.p_tag);
146
+ if (key == null) filter.setProperty(ObjectPropertyFilter.p_tag,""); key = "";
147
+ keyField = new JComboBox(new String[] {key.toString()});
148
+ keyField.setSelectedIndex(0);
149
+ keyField.addActionListener(this);
150
+ keyField.addFocusListener(this);
151
+ keyField.setPreferredSize(new Dimension(100,24));
152
+ keyField.setMaximumSize(new Dimension(Integer.MAX_VALUE,24));
153
+ keyLabel = new JLabel("Parameter");
154
+ add(keyLabel);
155
+ add(keyField);
156
+ Object value = filter.getProperty(ObjectPropertyFilter.p_value);
157
+ if (value ==null) value = "";
158
+ valueField = new JComboBox(new String[] {value.toString()});
159
+ valueField.setPreferredSize(new Dimension(100,24));
160
+ valueField.setMaximumSize(new Dimension(Integer.MAX_VALUE,24));
161
+ valueField.setSelectedIndex(0);
162
+ valueField.addFocusListener(this);
163
+ valueField.addActionListener(this);
164
+ //valueField.setPreferredSize(new Dimension(100,24));
165
+ valueLabel = new JLabel("Value");
166
+ add(valueLabel);
167
+ add(valueField);
168
+ setBorder(BorderFactory.createTitledBorder("Define group of compounds"));
169
+ }
170
+
171
+ @Override
172
+ public void setEditable(boolean editable) {
173
+ super.setEditable(editable);
174
+ keyField.setEditable(editable);
175
+ valueField.setEditable(editable);
176
+ }
177
+ protected void update(Object source) throws Exception {
178
+ if (source == keyField) {
179
+ ((ObjectPropertyFilter) object).setProperty(ObjectPropertyFilter.p_tag, keyField.getSelectedItem().toString());
180
+ } else
181
+ if (source == valueField) {
182
+ ((ObjectPropertyFilter) object).setProperty(ObjectPropertyFilter.p_value, valueField.getSelectedItem().toString());
183
+ }
184
+
185
+ }
186
+ @Override
187
+ public void actionPerformed(ActionEvent e) {
188
+ super.actionPerformed(e);
189
+ try {
190
+ update(e.getSource());
191
+ } catch (Exception x) {
192
+ JOptionPane.showMessageDialog(this,x.getMessage(),"Error",JOptionPane.ERROR_MESSAGE);
193
+ }
194
+
195
+ }
196
+
197
+ @Override
198
+ public void focusLost(FocusEvent e) {
199
+ super.focusLost(e);
200
+ try {
201
+ update(e.getSource());
202
+ } catch (Exception x) {
203
+ JOptionPane.showMessageDialog(this,x.getMessage(),"Error",JOptionPane.ERROR_MESSAGE);
204
+ }
205
+ }
206
+ public void addTags(Object[] tags) {
207
+ for (int i=0; i < tags.length;i++)
208
+ keyField.addItem(tags[i]);
209
+ }
210
+ }