toxtree 0.0.1

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  1. checksums.yaml +7 -0
  2. data/Toxtree-v2.6.13/LICENSE.txt +6 -0
  3. data/Toxtree-v2.6.13/README.txt +813 -0
  4. data/Toxtree-v2.6.13/Toxtree/Toxtree-2.6.13.jar +0 -0
  5. data/Toxtree-v2.6.13/Toxtree/example.java +41 -0
  6. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-ames-2.6.13.jar +0 -0
  7. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-biodegradation-2.6.13.jar +0 -0
  8. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-cramer-2.6.13-tests.jar +0 -0
  9. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-cramer-2.6.13.jar +0 -0
  10. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-cramer2-2.6.13.jar +0 -0
  11. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-dnabinding-2.6.13.jar +0 -0
  12. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-eye-2.6.13.jar +0 -0
  13. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-functional_groups-2.6.13.jar +0 -0
  14. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-kroes-2.6.13.jar +0 -0
  15. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-mic-2.6.13.jar +0 -0
  16. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-michaelacceptors-2.6.13.jar +0 -0
  17. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-mutant-2.6.13.jar +0 -0
  18. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-proteinbinding-2.6.13.jar +0 -0
  19. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-sicret-2.6.13.jar +0 -0
  20. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-skinsensitisation-2.6.13.jar +0 -0
  21. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-smartcyp-2.6.13.jar +0 -0
  22. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-verhaar-2.6.13.jar +0 -0
  23. data/Toxtree-v2.6.13/Toxtree/ext/toxtree-verhaar2-2.6.13.jar +0 -0
  24. data/Toxtree-v2.6.13/Toxtree/input.txt +4 -0
  25. data/Toxtree-v2.6.13/Toxtree/result.txt +2 -0
  26. data/Toxtree-v2.6.13/Toxtree/toxtree-plugins.properties +24 -0
  27. data/Toxtree-v2.6.13/doc/Toxtree_BenigniBossaRulebase_manual.pdf +0 -0
  28. data/Toxtree-v2.6.13/doc/Toxtree_CramerExtensions_manual.pdf +0 -0
  29. data/Toxtree-v2.6.13/doc/Toxtree_START_manual.pdf +0 -0
  30. data/Toxtree-v2.6.13/doc/Toxtree_ToxMic_manual.pdf +0 -0
  31. data/Toxtree-v2.6.13/doc/Toxtree_installation_manual.pdf +0 -0
  32. data/Toxtree-v2.6.13/doc/Toxtree_user_manual.pdf +0 -0
  33. data/Toxtree-v2.6.13/doc/src/toxtree-2.6.13-javadoc.jar +0 -0
  34. data/Toxtree-v2.6.13/lib/javacpl.exe +0 -0
  35. data/Toxtree-v2.6.13/src/META-INF/MANIFEST.MF +6 -0
  36. data/Toxtree-v2.6.13/src/bodymol.inchi +398 -0
  37. data/Toxtree-v2.6.13/src/bodymol.sdf +34220 -0
  38. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/BiodgeradationRules.java +205 -0
  39. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/BiodgeradationRules.properties +7 -0
  40. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/categories/CategoryBiodegradable.java +62 -0
  41. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/categories/CategoryPersistent.java +63 -0
  42. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/categories/CategoryUnknown.java +55 -0
  43. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/positive_examples.sml +32 -0
  44. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAlcohols.java +68 -0
  45. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAldehyde.java +68 -0
  46. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAliphaticCyclicNoBranches.java +70 -0
  47. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAliphaticEther.java +67 -0
  48. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAliphaticFusedRingsNonBranched.java +79 -0
  49. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAlyphaticSulphonicAcids.java +73 -0
  50. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAminoAcids.java +70 -0
  51. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAromaticHalogen.java +76 -0
  52. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAromaticNGroups.java +72 -0
  53. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAromaticSulphonicAcid.java +70 -0
  54. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAzoGroup.java +68 -0
  55. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleCyanoGroupOnMoreThanEightAtomsChain.java +70 -0
  56. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleEpoxide.java +68 -0
  57. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleEsters.java +67 -0
  58. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleFormaldehyde.java +67 -0
  59. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleHalogenSubstitutedBranched.java +71 -0
  60. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleKetone.java +67 -0
  61. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleMoreThanTwoHydroxyOnAromaticRing.java +133 -0
  62. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleNNitroso.java +75 -0
  63. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleNitrile.java +68 -0
  64. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleOneHalogenOnUnbranched.java +135 -0
  65. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RulePhosphateEsters.java +71 -0
  66. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RulePyridineRing.java +67 -0
  67. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTerminalIsopropylNonCyclic.java +132 -0
  68. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTerminalTertButyl.java +68 -0
  69. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTertiaryAmine.java +67 -0
  70. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTriazineRing.java +68 -0
  71. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTrifluoromethyl.java +69 -0
  72. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoHalogensOnUnbranchedNonCyclic.java +137 -0
  73. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoOrMoreRings.java +99 -0
  74. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoTerminalDiaminoGroupsOnNonCyclic.java +132 -0
  75. data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoTerminalDoubleBondsOnUnbranched.java +132 -0
  76. data/Toxtree-v2.6.13/src/cramer2/CramerRulesWithExtensions.java +283 -0
  77. data/Toxtree-v2.6.13/src/cramer2/CramerRulesWithExtensions.properties +10 -0
  78. data/Toxtree-v2.6.13/src/cramer2/MANIFEST.plugin +10 -0
  79. data/Toxtree-v2.6.13/src/cramer2/categories/CramerClass1.java +51 -0
  80. data/Toxtree-v2.6.13/src/cramer2/categories/CramerClass2.java +55 -0
  81. data/Toxtree-v2.6.13/src/cramer2/categories/CramerClass3.java +53 -0
  82. data/Toxtree-v2.6.13/src/cramer2/categories/CramerTreeResult.java +80 -0
  83. data/Toxtree-v2.6.13/src/cramer2/package.html +17 -0
  84. data/Toxtree-v2.6.13/src/cramer2/rules/RuleBenzeneAnalogues.java +58 -0
  85. data/Toxtree-v2.6.13/src/cramer2/rules/RuleDivalentSulphur.java +57 -0
  86. data/Toxtree-v2.6.13/src/cramer2/rules/RuleFreeABUnsaturatedHetero.java +52 -0
  87. data/Toxtree-v2.6.13/src/cramer2/rules/RuleHasOnlySaltSulphonateSulphate.java +279 -0
  88. data/Toxtree-v2.6.13/src/cramer2/rules/RuleNormalBodyConstituent.java +75 -0
  89. data/Toxtree-v2.6.13/src/cramer2/rules/RuleReadilyHydrolysedPO4.java +106 -0
  90. data/Toxtree-v2.6.13/src/cramer2/rules/RuleUnchargedOrganophosphates.java +53 -0
  91. data/Toxtree-v2.6.13/src/cramer2/rules/RuleUnchargedOrganophosphates_wrong.txt +207 -0
  92. data/Toxtree-v2.6.13/src/eye/EyeIrritationRules.java +356 -0
  93. data/Toxtree-v2.6.13/src/eye/EyeIrritationRules.properties +7 -0
  94. data/Toxtree-v2.6.13/src/eye/MANIFEST.plugin +11 -0
  95. data/Toxtree-v2.6.13/src/eye/categories/CategoryCorrosiveEye.java +45 -0
  96. data/Toxtree-v2.6.13/src/eye/categories/CategoryCorrosiveSkin.java +42 -0
  97. data/Toxtree-v2.6.13/src/eye/categories/CategoryModerateIrritation2Eye.java +42 -0
  98. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2Eye.java +46 -0
  99. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2Skin.java +46 -0
  100. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2SkinAndIrritating2Eye.java +42 -0
  101. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2SkinEye.java +45 -0
  102. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2SkinOrIrritating2Eye.java +42 -0
  103. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotIrritating2Eye.java +50 -0
  104. data/Toxtree-v2.6.13/src/eye/categories/CategoryNotIrritatingOrCorrosive2Eye.java +49 -0
  105. data/Toxtree-v2.6.13/src/eye/categories/CategoryUnknown.java +61 -0
  106. data/Toxtree-v2.6.13/src/eye/categories/package.html +77 -0
  107. data/Toxtree-v2.6.13/src/eye/package.html +17 -0
  108. data/Toxtree-v2.6.13/src/eye/rules/Rule1.java +41 -0
  109. data/Toxtree-v2.6.13/src/eye/rules/Rule13_AliphaticMonoalcohols.java +158 -0
  110. data/Toxtree-v2.6.13/src/eye/rules/Rule14Aliphatic_glycerol_monoethers.java +52 -0
  111. data/Toxtree-v2.6.13/src/eye/rules/Rule15.java +61 -0
  112. data/Toxtree-v2.6.13/src/eye/rules/Rule16.java +69 -0
  113. data/Toxtree-v2.6.13/src/eye/rules/Rule17.java +55 -0
  114. data/Toxtree-v2.6.13/src/eye/rules/Rule18.java +54 -0
  115. data/Toxtree-v2.6.13/src/eye/rules/Rule19.java +59 -0
  116. data/Toxtree-v2.6.13/src/eye/rules/Rule20.java +53 -0
  117. data/Toxtree-v2.6.13/src/eye/rules/Rule21.java +56 -0
  118. data/Toxtree-v2.6.13/src/eye/rules/Rule22.java +57 -0
  119. data/Toxtree-v2.6.13/src/eye/rules/Rule23.java +61 -0
  120. data/Toxtree-v2.6.13/src/eye/rules/Rule24.java +128 -0
  121. data/Toxtree-v2.6.13/src/eye/rules/Rule25.java +52 -0
  122. data/Toxtree-v2.6.13/src/eye/rules/Rule26.java +57 -0
  123. data/Toxtree-v2.6.13/src/eye/rules/Rule27.java +52 -0
  124. data/Toxtree-v2.6.13/src/eye/rules/Rule28.java +53 -0
  125. data/Toxtree-v2.6.13/src/eye/rules/Rule29.java +52 -0
  126. data/Toxtree-v2.6.13/src/eye/rules/Rule30.java +60 -0
  127. data/Toxtree-v2.6.13/src/eye/rules/Rule31.java +57 -0
  128. data/Toxtree-v2.6.13/src/eye/rules/Rule32.java +56 -0
  129. data/Toxtree-v2.6.13/src/eye/rules/Rule33.java +84 -0
  130. data/Toxtree-v2.6.13/src/eye/rules/Rule34.java +58 -0
  131. data/Toxtree-v2.6.13/src/eye/rules/Rule35.java +61 -0
  132. data/Toxtree-v2.6.13/src/eye/rules/Rule36.java +56 -0
  133. data/Toxtree-v2.6.13/src/eye/rules/Rule37.java +56 -0
  134. data/Toxtree-v2.6.13/src/eye/rules/Rule38.java +156 -0
  135. data/Toxtree-v2.6.13/src/eye/rules/Rule39.java +60 -0
  136. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility.java +48 -0
  137. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility1.java +47 -0
  138. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_10_2.java +67 -0
  139. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_10_5.java +51 -0
  140. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_11_7.java +49 -0
  141. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_8_3.java +50 -0
  142. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_8_4.java +48 -0
  143. data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility_9_3.java +51 -0
  144. data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O.java +36 -0
  145. data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_Halogen.java +44 -0
  146. data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_N.java +45 -0
  147. data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_N_Halogen.java +40 -0
  148. data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_N_S.java +51 -0
  149. data/Toxtree-v2.6.13/src/eye/rules/RuleLipidSolubility.java +47 -0
  150. data/Toxtree-v2.6.13/src/eye/rules/RuleLipidSolubility_10_4.java +50 -0
  151. data/Toxtree-v2.6.13/src/eye/rules/RuleLipidSolubility_9_1.java +50 -0
  152. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP.java +52 -0
  153. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP1.java +49 -0
  154. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_10_1.java +48 -0
  155. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_11_4.java +43 -0
  156. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_11_5.java +47 -0
  157. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_11_6.java +45 -0
  158. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_12_4.java +41 -0
  159. data/Toxtree-v2.6.13/src/eye/rules/RuleLogP_9_4.java +47 -0
  160. data/Toxtree-v2.6.13/src/eye/rules/RuleMeltingPoint_11_2.java +44 -0
  161. data/Toxtree-v2.6.13/src/eye/rules/RuleMeltingPoint_12_3.java +48 -0
  162. data/Toxtree-v2.6.13/src/eye/rules/RuleMeltingPoint_8_1.java +49 -0
  163. data/Toxtree-v2.6.13/src/eye/rules/RuleMelting_Point_11_3.java +45 -0
  164. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight.java +53 -0
  165. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight_10_3.java +46 -0
  166. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight_11_1.java +45 -0
  167. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight_12_2.java +65 -0
  168. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight_8_2.java +46 -0
  169. data/Toxtree-v2.6.13/src/eye/rules/RuleMolWeight_9_2.java +54 -0
  170. data/Toxtree-v2.6.13/src/eye/rules/RuleMolweight_12_1.java +49 -0
  171. data/Toxtree-v2.6.13/src/eye/rules/package.html +15 -0
  172. data/Toxtree-v2.6.13/src/foodmol.inchi +104 -0
  173. data/Toxtree-v2.6.13/src/foodmol.sdf +6200 -0
  174. data/Toxtree-v2.6.13/src/kroes/KroesFig1Q1.sdf +110 -0
  175. data/Toxtree-v2.6.13/src/mic/MICRules.java +260 -0
  176. data/Toxtree-v2.6.13/src/mic/MICRules.properties +5 -0
  177. data/Toxtree-v2.6.13/src/mic/categories/micronucleusClass1.java +53 -0
  178. data/Toxtree-v2.6.13/src/mic/categories/micronucleusClass2.java +53 -0
  179. data/Toxtree-v2.6.13/src/mic/rules/MICTreeResult.java +158 -0
  180. data/Toxtree-v2.6.13/src/mic/rules/PB29.java +67 -0
  181. data/Toxtree-v2.6.13/src/mic/rules/PB30.java +68 -0
  182. data/Toxtree-v2.6.13/src/mic/rules/RuleAlertsForMIC.java +47 -0
  183. data/Toxtree-v2.6.13/src/mic/rules/SA1.java +59 -0
  184. data/Toxtree-v2.6.13/src/mic/rules/SA10.java +128 -0
  185. data/Toxtree-v2.6.13/src/mic/rules/SA11.java +76 -0
  186. data/Toxtree-v2.6.13/src/mic/rules/SA12.java +71 -0
  187. data/Toxtree-v2.6.13/src/mic/rules/SA13.java +70 -0
  188. data/Toxtree-v2.6.13/src/mic/rules/SA14.java +64 -0
  189. data/Toxtree-v2.6.13/src/mic/rules/SA15.java +59 -0
  190. data/Toxtree-v2.6.13/src/mic/rules/SA16.java +61 -0
  191. data/Toxtree-v2.6.13/src/mic/rules/SA18.java +211 -0
  192. data/Toxtree-v2.6.13/src/mic/rules/SA19.java +87 -0
  193. data/Toxtree-v2.6.13/src/mic/rules/SA2.java +184 -0
  194. data/Toxtree-v2.6.13/src/mic/rules/SA21.java +66 -0
  195. data/Toxtree-v2.6.13/src/mic/rules/SA22.java +70 -0
  196. data/Toxtree-v2.6.13/src/mic/rules/SA23.java +67 -0
  197. data/Toxtree-v2.6.13/src/mic/rules/SA24.java +65 -0
  198. data/Toxtree-v2.6.13/src/mic/rules/SA25.java +110 -0
  199. data/Toxtree-v2.6.13/src/mic/rules/SA26.java +93 -0
  200. data/Toxtree-v2.6.13/src/mic/rules/SA27.java +146 -0
  201. data/Toxtree-v2.6.13/src/mic/rules/SA28.java +204 -0
  202. data/Toxtree-v2.6.13/src/mic/rules/SA28bis.java +108 -0
  203. data/Toxtree-v2.6.13/src/mic/rules/SA28ter.java +94 -0
  204. data/Toxtree-v2.6.13/src/mic/rules/SA29.java +83 -0
  205. data/Toxtree-v2.6.13/src/mic/rules/SA3.java +65 -0
  206. data/Toxtree-v2.6.13/src/mic/rules/SA30.java +63 -0
  207. data/Toxtree-v2.6.13/src/mic/rules/SA32.java +67 -0
  208. data/Toxtree-v2.6.13/src/mic/rules/SA33.java +67 -0
  209. data/Toxtree-v2.6.13/src/mic/rules/SA34.java +76 -0
  210. data/Toxtree-v2.6.13/src/mic/rules/SA35.java +67 -0
  211. data/Toxtree-v2.6.13/src/mic/rules/SA36.java +68 -0
  212. data/Toxtree-v2.6.13/src/mic/rules/SA4.java +68 -0
  213. data/Toxtree-v2.6.13/src/mic/rules/SA5.java +61 -0
  214. data/Toxtree-v2.6.13/src/mic/rules/SA6.java +64 -0
  215. data/Toxtree-v2.6.13/src/mic/rules/SA7.java +60 -0
  216. data/Toxtree-v2.6.13/src/mic/rules/SA8.java +128 -0
  217. data/Toxtree-v2.6.13/src/mic/rules/SA9.java +60 -0
  218. data/Toxtree-v2.6.13/src/michaelacceptors/MATreeResult.java +34 -0
  219. data/Toxtree-v2.6.13/src/michaelacceptors/MichaelAcceptorRules.java +186 -0
  220. data/Toxtree-v2.6.13/src/michaelacceptors/MichaelAcceptorRules.properties +6 -0
  221. data/Toxtree-v2.6.13/src/michaelacceptors/categories/CategoryMichaelAcceptor.java +43 -0
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  870. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG16.java +55 -0
  871. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG17.java +59 -0
  872. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG18.java +59 -0
  873. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG19.java +60 -0
  874. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG2.java +53 -0
  875. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG20.java +51 -0
  876. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG21.java +59 -0
  877. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG22.java +58 -0
  878. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_1.java +59 -0
  879. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_2.java +58 -0
  880. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_3.java +59 -0
  881. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_4.java +58 -0
  882. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_5.java +58 -0
  883. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_6.java +58 -0
  884. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_7.java +59 -0
  885. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_8.java +59 -0
  886. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG23_LS.java +59 -0
  887. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG24_1.java +59 -0
  888. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG24_2.java +58 -0
  889. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG24_3.java +58 -0
  890. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG24_LS.java +59 -0
  891. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG25.java +59 -0
  892. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG26.java +59 -0
  893. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG27.java +59 -0
  894. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG28.java +59 -0
  895. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG29.java +59 -0
  896. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG30.java +59 -0
  897. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_1.java +59 -0
  898. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_2.java +58 -0
  899. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_3.java +59 -0
  900. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_4.java +58 -0
  901. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_5.java +58 -0
  902. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_6.java +58 -0
  903. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_7.java +59 -0
  904. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_8.java +59 -0
  905. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_9.java +59 -0
  906. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG31_LS.java +59 -0
  907. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG32.java +59 -0
  908. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_1.java +59 -0
  909. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_2.java +58 -0
  910. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_3.java +59 -0
  911. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_4.java +58 -0
  912. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_5.java +58 -0
  913. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_6.java +58 -0
  914. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_7.java +59 -0
  915. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_8.java +59 -0
  916. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG33_LS.java +59 -0
  917. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG34_1.java +59 -0
  918. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG34_2.java +58 -0
  919. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG34_LS.java +59 -0
  920. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_1.java +59 -0
  921. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_10.java +59 -0
  922. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_11.java +59 -0
  923. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_12.java +59 -0
  924. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_13.java +59 -0
  925. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_2.java +59 -0
  926. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_3.java +59 -0
  927. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_4.java +59 -0
  928. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_5.java +59 -0
  929. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_6.java +59 -0
  930. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_7.java +59 -0
  931. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_8.java +59 -0
  932. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_9.java +59 -0
  933. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_LS.java +59 -0
  934. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG36.java +59 -0
  935. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_1.java +59 -0
  936. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_2.java +59 -0
  937. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_3.java +59 -0
  938. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_4.java +59 -0
  939. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_LS.java +59 -0
  940. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG38.java +59 -0
  941. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG39.java +59 -0
  942. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_1.java +58 -0
  943. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_2.java +58 -0
  944. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_LS.java +58 -0
  945. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4.java +60 -0
  946. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG40.java +59 -0
  947. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_1.java +59 -0
  948. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_2.java +59 -0
  949. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_3.java +59 -0
  950. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_4.java +59 -0
  951. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_5.java +59 -0
  952. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_LS.java +59 -0
  953. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG42.java +59 -0
  954. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG43.java +59 -0
  955. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG44.java +59 -0
  956. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG45.java +59 -0
  957. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG46_1.java +59 -0
  958. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG46_2.java +59 -0
  959. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG46_LS.java +59 -0
  960. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG47.java +59 -0
  961. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG48_1.java +59 -0
  962. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG48_2.java +59 -0
  963. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG48_LS.java +59 -0
  964. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG49.java +59 -0
  965. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4_1.java +58 -0
  966. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4_2.java +58 -0
  967. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4_LS.java +59 -0
  968. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG5.java +58 -0
  969. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_1.java +59 -0
  970. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_2.java +59 -0
  971. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_3.java +59 -0
  972. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_LS.java +59 -0
  973. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_1.java +59 -0
  974. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_2.java +59 -0
  975. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_3.java +59 -0
  976. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_LS.java +59 -0
  977. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_1.java +59 -0
  978. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_2.java +59 -0
  979. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_3.java +59 -0
  980. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_LS.java +59 -0
  981. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_1.java +59 -0
  982. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_2.java +59 -0
  983. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_3.java +59 -0
  984. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_LS.java +59 -0
  985. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG54.java +59 -0
  986. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG55.java +59 -0
  987. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG56.java +59 -0
  988. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG57.java +59 -0
  989. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG58.java +59 -0
  990. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG59.java +59 -0
  991. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG6.java +59 -0
  992. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG60.java +59 -0
  993. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG61.java +59 -0
  994. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG62.java +59 -0
  995. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG63.java +59 -0
  996. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG64.java +59 -0
  997. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG65.java +59 -0
  998. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG66.java +59 -0
  999. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG67.java +59 -0
  1000. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG68.java +59 -0
  1001. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG69.java +59 -0
  1002. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG7.java +51 -0
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  1004. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG71.java +59 -0
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  1006. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG73.java +59 -0
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  1033. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG80_1.java +59 -0
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  1059. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG9.java +59 -0
  1060. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG90.java +59 -0
  1061. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FuncTreeResult.java +154 -0
  1062. data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/RuleAlertsForFunc.java +47 -0
  1063. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/Kroes1Tree.java +151 -0
  1064. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/Kroes1Tree.properties +5 -0
  1065. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/categories/NegligibleRisk.java +18 -0
  1066. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/categories/NotASafetyConcern.java +27 -0
  1067. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/categories/RequireCompoundSpecificToxicityData.java +25 -0
  1068. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule10.java +25 -0
  1069. data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule11.java +24 -0
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  1264. data/Toxtree-v2.6.13/src/toxtree/ui/tree/actions/EditDecisionMethodAction.java +97 -0
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  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
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  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 +1,16 @@
1
+ <HTML><HEAD><TITLE>toxTree.tree classes</TITLE>
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+ <META http-equiv=Content-Type content="text/html; charset=iso-8859-1">
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+
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+ </SCRIPT>
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+
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+ <META NAME="Description" CONTENT="toxTree application">
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+ <META NAME="Keywords" CONTENT="source,decision tree,TTC,java">
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+ <!-- -->
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+
10
+ <body bgColor="#FFFFFF" link="#428EFF">
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+
12
+
13
+ Actions (derived from {@link javax.swing.AbstractAction}
14
+ used in {@link toxTree.apps.ToxTreeApp} main menu.
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+
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+ </body></HTML>
@@ -0,0 +1,308 @@
1
+ /*
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+ Copyright Ideaconsult Ltd. (C) 2005-2007
3
+
4
+ Contact: nina@acad.bg
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+
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.ui.batch;
26
+
27
+ import java.awt.BorderLayout;
28
+ import java.awt.Container;
29
+ import java.awt.Dialog;
30
+ import java.awt.Dimension;
31
+ import java.awt.Frame;
32
+ import java.awt.GraphicsConfiguration;
33
+ import java.awt.HeadlessException;
34
+ import java.awt.Rectangle;
35
+ import java.awt.event.ActionEvent;
36
+ import java.awt.event.ActionListener;
37
+
38
+ import javax.swing.BorderFactory;
39
+ import javax.swing.Box;
40
+ import javax.swing.BoxLayout;
41
+ import javax.swing.JButton;
42
+ import javax.swing.JDialog;
43
+ import javax.swing.JOptionPane;
44
+ import javax.swing.JPanel;
45
+
46
+ /**
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+ * A dialog with start, pause and cancel buttons.
48
+ * @author Nina Jeliazkova
49
+ * <b>Modified</b> 2005-9-5
50
+ */
51
+ public abstract class AbstractJobProcessingDialog extends JDialog {
52
+ protected JButton cancelButton, okButton, pauseButton;
53
+ protected boolean pausePressed = false;
54
+ protected boolean okPressed = false;
55
+ protected boolean cancelPressed = false;
56
+ protected int result;
57
+ protected JPanel buttonPane, mainPanel;
58
+
59
+ /**
60
+ * Comment for <code>serialVersionUID</code>
61
+ */
62
+ private static final long serialVersionUID = -5641683445720590852L;
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+
64
+ /**
65
+ * @throws java.awt.HeadlessException
66
+ */
67
+ public AbstractJobProcessingDialog() throws HeadlessException {
68
+ super();
69
+ addWidgets();
70
+ }
71
+
72
+ /**
73
+ * @param owner
74
+ * @throws java.awt.HeadlessException
75
+ */
76
+ public AbstractJobProcessingDialog(Dialog owner) throws HeadlessException {
77
+ super(owner);
78
+ addWidgets();
79
+ }
80
+
81
+ /**
82
+ * @param owner
83
+ * @param modal
84
+ * @throws java.awt.HeadlessException
85
+ */
86
+ public AbstractJobProcessingDialog(Dialog owner, boolean modal)
87
+ throws HeadlessException {
88
+ super(owner, modal);
89
+ addWidgets();
90
+ }
91
+
92
+ /**
93
+ * @param owner
94
+ * @throws java.awt.HeadlessException
95
+ */
96
+ public AbstractJobProcessingDialog(Frame owner) throws HeadlessException {
97
+ super(owner);
98
+ addWidgets();
99
+ }
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+
101
+ /**
102
+ * @param owner
103
+ * @param modal
104
+ * @throws java.awt.HeadlessException
105
+ */
106
+ public AbstractJobProcessingDialog(Frame owner, boolean modal)
107
+ throws HeadlessException {
108
+ super(owner, modal);
109
+ addWidgets();
110
+ }
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+
112
+ /**
113
+ * @param owner
114
+ * @param title
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+ * @throws java.awt.HeadlessException
116
+ */
117
+ public AbstractJobProcessingDialog(Dialog owner, String title)
118
+ throws HeadlessException {
119
+ super(owner, title);
120
+ addWidgets();
121
+ }
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+
123
+ /**
124
+ * @param owner
125
+ * @param title
126
+ * @param modal
127
+ * @throws java.awt.HeadlessException
128
+ */
129
+ public AbstractJobProcessingDialog(Dialog owner, String title, boolean modal)
130
+ throws HeadlessException {
131
+ super(owner, title, modal);
132
+ addWidgets();
133
+ }
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+
135
+ /**
136
+ * @param owner
137
+ * @param title
138
+ * @throws java.awt.HeadlessException
139
+ */
140
+ public AbstractJobProcessingDialog(Frame owner, String title)
141
+ throws HeadlessException {
142
+ super(owner, title);
143
+ addWidgets();
144
+ }
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+
146
+ /**
147
+ * @param owner
148
+ * @param title
149
+ * @param modal
150
+ * @throws java.awt.HeadlessException
151
+ */
152
+ public AbstractJobProcessingDialog(Frame owner, String title, boolean modal)
153
+ throws HeadlessException {
154
+ super(owner, title, modal);
155
+ addWidgets();
156
+ }
157
+
158
+ /**
159
+ * @param owner
160
+ * @param title
161
+ * @param modal
162
+ * @param gc
163
+ * @throws java.awt.HeadlessException
164
+ */
165
+ public AbstractJobProcessingDialog(Dialog owner, String title, boolean modal,
166
+ GraphicsConfiguration gc) throws HeadlessException {
167
+ super(owner, title, modal, gc);
168
+ addWidgets();
169
+ }
170
+
171
+ /**
172
+ * @param owner
173
+ * @param title
174
+ * @param modal
175
+ * @param gc
176
+ */
177
+ public AbstractJobProcessingDialog(Frame owner, String title, boolean modal,
178
+ GraphicsConfiguration gc) {
179
+ super(owner, title, modal, gc);
180
+ addWidgets();
181
+ }
182
+ protected void addWidgets() {
183
+ int minW = 400; int minH = 200;
184
+
185
+ cancelButton = new JButton("Cancel");
186
+ okButton = new JButton("OK");
187
+ pauseButton = new JButton("Pause");
188
+ pauseButton.setVisible(false);
189
+ pauseButton.addActionListener(new ActionListener() {
190
+ public void actionPerformed(ActionEvent e) {
191
+ pauseAction();
192
+ }
193
+ });
194
+ cancelButton.addActionListener(new ActionListener() {
195
+ public void actionPerformed(ActionEvent e) {
196
+ cancelAction();
197
+ }
198
+ });
199
+ okButton.addActionListener(new ActionListener() {
200
+ public void actionPerformed(ActionEvent e) {
201
+ okAction();
202
+ }
203
+ });
204
+ getRootPane().setDefaultButton(okButton);
205
+
206
+ // Lay out the buttons from left to right.
207
+ buttonPane = new JPanel();
208
+
209
+ buttonPane.setLayout(new BoxLayout(buttonPane, BoxLayout.X_AXIS));
210
+ buttonPane.setBorder(BorderFactory.createEmptyBorder(0, 10, 10, 10));
211
+ buttonPane.add(Box.createHorizontalGlue());
212
+ buttonPane.add(okButton);
213
+
214
+ buttonPane.add(Box.createRigidArea(new Dimension(10, 0)));
215
+ buttonPane.add(pauseButton);
216
+
217
+ buttonPane.add(Box.createRigidArea(new Dimension(10, 0)));
218
+ buttonPane.add(cancelButton);
219
+
220
+ buttonPane.setPreferredSize(new Dimension(minW,48));
221
+ buttonPane.setMinimumSize(new Dimension(minW,48));
222
+ // Put everything together, using the content pane's BorderLayout.
223
+ Container contentPane = getContentPane();
224
+ JPanel panel = new JPanel();
225
+
226
+
227
+ panel.setLayout(new BorderLayout());
228
+ //panel.setPreferredSize(new Dimension(300,300));
229
+ panel.setMinimumSize(new Dimension(minW,minH));
230
+
231
+ panel.add(buttonPane, BorderLayout.SOUTH);
232
+ mainPanel = createMainPanel();
233
+ panel.add(mainPanel, BorderLayout.CENTER);
234
+
235
+ contentPane.add(panel);
236
+ pack();
237
+ }
238
+ protected abstract JPanel createMainPanel();
239
+
240
+ protected void cancelAction() {
241
+ cancelPressed = true;
242
+ result = JOptionPane.CANCEL_OPTION;
243
+ setVisible(false);
244
+ }
245
+
246
+ protected void okAction() {
247
+ cancelPressed = false;
248
+ pausePressed = false;
249
+ okButton.setVisible(false);
250
+ pauseButton.setVisible(true);
251
+ cancelButton.setVisible(true);
252
+
253
+ }
254
+ /*
255
+ result = JOptionPane.OK_OPTION;
256
+ setVisible(false);
257
+ }
258
+ */
259
+ protected void pauseAction() {
260
+ pausePressed = ! pausePressed;
261
+ }
262
+
263
+ /**
264
+ * @return Returns the result.
265
+ */
266
+ public synchronized int getResult() {
267
+ return result;
268
+ }
269
+ /**
270
+ * @param result The result to set.
271
+ */
272
+ public synchronized void setResult(int result) {
273
+ this.result = result;
274
+ }
275
+ /*
276
+ // centers the dialog within the parent container [1.1]
277
+ public void centerParent () {
278
+ int x;
279
+ int y;
280
+
281
+ // Find out our parent
282
+ Container myParent = getParent();
283
+ Point topLeft = myParent.getLocationOnScreen();
284
+ Dimension parentSize = myParent.getSize();
285
+
286
+ Dimension mySize = getSize();
287
+
288
+ if (parentSize.width > mySize.width)
289
+ x = ((parentSize.width - mySize.width)/2) + topLeft.x;
290
+ else
291
+ x = topLeft.x;
292
+
293
+ if (parentSize.height > mySize.height)
294
+ y = ((parentSize.height - mySize.height)/2) + topLeft.y;
295
+ else
296
+ y = topLeft.y;
297
+
298
+ setLocation (x, y);
299
+ }
300
+ */
301
+ public void centerScreen() {
302
+ Dimension dim = java.awt.Toolkit.getDefaultToolkit().getScreenSize();
303
+ Rectangle abounds = this.getBounds();
304
+ this.setLocation((dim.width - abounds.width) / 2,
305
+ (dim.height - abounds.height) / 2);
306
+ }
307
+ public abstract void enableDataControls(boolean enable);
308
+ }
@@ -0,0 +1,725 @@
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.ui.batch;
26
+
27
+ import java.awt.BorderLayout;
28
+ import java.awt.Dialog;
29
+ import java.awt.Dimension;
30
+ import java.awt.EventQueue;
31
+ import java.awt.Frame;
32
+ import java.awt.GraphicsConfiguration;
33
+ import java.awt.GridBagConstraints;
34
+ import java.awt.GridBagLayout;
35
+ import java.awt.HeadlessException;
36
+ import java.awt.Insets;
37
+ import java.awt.event.ActionEvent;
38
+ import java.awt.event.MouseAdapter;
39
+ import java.awt.event.MouseEvent;
40
+ import java.io.File;
41
+ import java.text.SimpleDateFormat;
42
+ import java.util.Locale;
43
+ import java.util.Observable;
44
+ import java.util.Observer;
45
+
46
+ import javax.swing.AbstractAction;
47
+ import javax.swing.BorderFactory;
48
+ import javax.swing.BoxLayout;
49
+ import javax.swing.JButton;
50
+ import javax.swing.JFormattedTextField;
51
+ import javax.swing.JLabel;
52
+ import javax.swing.JOptionPane;
53
+ import javax.swing.JPanel;
54
+ import javax.swing.JProgressBar;
55
+ import javax.swing.SwingWorker;
56
+
57
+ import toxTree.core.IDecisionMethod;
58
+ import toxTree.io.batch.BatchFactory;
59
+ import toxTree.io.batch.BatchProcessing;
60
+ import toxTree.io.batch.BatchProcessingException;
61
+ import toxTree.io.batch.ChemObjectBatchProcessing;
62
+ import toxTree.io.batch.IBatchProcessing;
63
+ import toxTree.io.batch.ToxTreeBatchProcessing;
64
+ import toxtree.data.ToxTreeActions;
65
+
66
+ /**
67
+ * UI for batch processing {@link toxTree.io.batch.IBatchProcessing}
68
+ * @author Nina Jeliazkova
69
+ * <b>Modified</b> 2005-9-5
70
+ */
71
+ public class BatchProcessingDialog extends AbstractJobProcessingDialog implements Observer {
72
+ JLabel batchTitle;
73
+ JFormattedTextField inputField, outputField;
74
+ JButton b1, b2;
75
+ File openFile =null; File saveFile = null;
76
+ JLabel stateLabel, progressLabel, loadBatch, saveBatch, configLabel;
77
+ JProgressBar progressBar;
78
+ IBatchProcessing batch;
79
+ IDecisionMethod decisionMethod = null;
80
+
81
+
82
+
83
+
84
+ /**
85
+ * Comment for <code>serialVersionUID</code>
86
+ */
87
+ private static final long serialVersionUID = 3314347684369161157L;
88
+
89
+ /**
90
+ * @throws HeadlessException
91
+ */
92
+ public BatchProcessingDialog(IBatchProcessing batch) throws HeadlessException {
93
+ super();
94
+ setBatch(batch);
95
+
96
+ }
97
+
98
+ /**
99
+ * @param owner
100
+ * @throws HeadlessException
101
+ */
102
+ public BatchProcessingDialog(IBatchProcessing batch, Dialog owner) throws HeadlessException {
103
+ super(owner);
104
+ setBatch(batch);
105
+ }
106
+
107
+ /**
108
+ * @param owner
109
+ * @param modal
110
+ * @throws HeadlessException
111
+ */
112
+ public BatchProcessingDialog(IBatchProcessing batch,Dialog owner, boolean modal)
113
+ throws HeadlessException {
114
+ super(owner, modal);
115
+ setBatch(batch);
116
+ }
117
+
118
+ /**
119
+ * @param owner
120
+ * @throws HeadlessException
121
+ */
122
+ public BatchProcessingDialog(IBatchProcessing batch,Frame owner) throws HeadlessException {
123
+ super(owner);
124
+ setBatch(batch);
125
+ }
126
+
127
+ /**
128
+ * @param owner
129
+ * @param modal
130
+ * @throws HeadlessException
131
+ */
132
+ public BatchProcessingDialog(IBatchProcessing batch,Frame owner, boolean modal)
133
+ throws HeadlessException {
134
+ super(owner, modal);
135
+ setBatch(batch);
136
+ }
137
+
138
+ /**
139
+ * @param owner
140
+ * @param title
141
+ * @throws HeadlessException
142
+ */
143
+ public BatchProcessingDialog(IBatchProcessing batch,Dialog owner, String title)
144
+ throws HeadlessException {
145
+ super(owner, title);
146
+ setBatch(batch);
147
+ }
148
+
149
+ /**
150
+ * @param owner
151
+ * @param title
152
+ * @param modal
153
+ * @throws HeadlessException
154
+ */
155
+ public BatchProcessingDialog(IBatchProcessing batch,Dialog owner, String title, boolean modal)
156
+ throws HeadlessException {
157
+ super(owner, title, modal);
158
+ setBatch(batch);
159
+ }
160
+
161
+ /**
162
+ * @param owner
163
+ * @param title
164
+ * @throws HeadlessException
165
+ */
166
+ public BatchProcessingDialog(IBatchProcessing batch,Frame owner, String title)
167
+ throws HeadlessException {
168
+ super(owner, title);
169
+ setBatch(batch);
170
+ }
171
+
172
+ /**
173
+ * @param owner
174
+ * @param title
175
+ * @param modal
176
+ * @throws HeadlessException
177
+ */
178
+ public BatchProcessingDialog(IBatchProcessing batch,Frame owner, String title, boolean modal)
179
+ throws HeadlessException {
180
+ super(owner, title, modal);
181
+ setBatch(batch);
182
+ }
183
+
184
+ /**
185
+ * @param owner
186
+ * @param title
187
+ * @param modal
188
+ * @param gc
189
+ * @throws HeadlessException
190
+ */
191
+ public BatchProcessingDialog(IBatchProcessing batch,Dialog owner, String title, boolean modal,
192
+ GraphicsConfiguration gc) throws HeadlessException {
193
+ super(owner, title, modal, gc);
194
+ setBatch(batch);
195
+ }
196
+
197
+ /**
198
+ * @param owner
199
+ * @param title
200
+ * @param modal
201
+ * @param gc
202
+ */
203
+ public BatchProcessingDialog(IBatchProcessing batch,Frame owner, String title, boolean modal,
204
+ GraphicsConfiguration gc) {
205
+ super(owner, title, modal, gc);
206
+ setBatch(batch);
207
+ }
208
+
209
+ /* (non-Javadoc)
210
+ * @see toxTree.ui.AbstractJobProcessingDialog#createMainPanel()
211
+ */
212
+ @Override
213
+ protected JPanel createMainPanel() {
214
+ JPanel main = new JPanel();
215
+ main.setLayout(new BorderLayout());
216
+
217
+ JPanel p = new JPanel();
218
+ p.setBorder(BorderFactory.createTitledBorder("Batch processing options"));
219
+ Dimension d = new Dimension(400,170);
220
+ p.setPreferredSize(d);
221
+ p.setMinimumSize(d);
222
+ GridBagLayout g = new GridBagLayout();
223
+ p.setLayout(g);
224
+ GridBagConstraints c = new GridBagConstraints();
225
+ c.weightx = 1;
226
+ c.weighty = 1;
227
+ c.gridwidth = GridBagConstraints.REMAINDER;
228
+ c.anchor = GridBagConstraints.WEST;
229
+
230
+ Insets insets = new Insets(1,3,1,3);
231
+ c.insets = insets;
232
+ c.fill = GridBagConstraints.BOTH;
233
+
234
+ d = new Dimension(Integer.MAX_VALUE,24);
235
+
236
+ batchTitle = new JLabel("");
237
+ if ((batch !=null) && (batch instanceof ToxTreeBatchProcessing)) {
238
+ batchTitle.setText(((ToxTreeBatchProcessing)batch).getDecisionMethod().toString());
239
+ }
240
+
241
+ JLabel l1 = new JLabel("Process file");
242
+ l1.setAlignmentX(LEFT_ALIGNMENT);
243
+ l1.setPreferredSize(d);
244
+ l1.setMinimumSize(d);
245
+ inputField = new JFormattedTextField("");
246
+ inputField.setEditable(false);
247
+ inputField.setMinimumSize(d);
248
+ inputField.setMaximumSize(d);
249
+ inputField.setPreferredSize(d);
250
+ b1 = new JButton(new AbstractAction("Browse") {
251
+ /**
252
+ * Comment for <code>serialVersionUID</code>
253
+ */
254
+ private static final long serialVersionUID = -8159958269747554023L;
255
+
256
+ /* (non-Javadoc)
257
+ * @see java.awt.event.ActionListener#actionPerformed(java.awt.event.ActionEvent)
258
+ */
259
+ public void actionPerformed(ActionEvent e) {
260
+ //String[] ext = {".sdf",".smi",".csv"};
261
+ update((Observable)batch,null);
262
+ File f = ToxTreeActions.selectFile(null,
263
+ ChemObjectBatchProcessing.extensions,ChemObjectBatchProcessing.extensions_descr, true);
264
+ if (f !=null) {
265
+ openFile = f;
266
+ inputField.setText(openFile.getAbsolutePath());
267
+ okButton.setText("Start");
268
+ batch = null;
269
+ }
270
+ }
271
+ });
272
+
273
+
274
+ JLabel l2 = new JLabel("Store results in");
275
+ l2.setAlignmentX(LEFT_ALIGNMENT);
276
+ l2.setPreferredSize(d);
277
+ l2.setMinimumSize(d);
278
+ l2.setMaximumSize(d);
279
+
280
+ outputField = new JFormattedTextField("");
281
+ outputField.setEditable(false);
282
+ outputField.setMinimumSize(d);
283
+ outputField.setMaximumSize(d);
284
+ outputField.setPreferredSize(d);
285
+ b2 = new JButton(new AbstractAction("Browse") {
286
+ /**
287
+ * Comment for <code>serialVersionUID</code>
288
+ */
289
+ private static final long serialVersionUID = -767018500263991989L;
290
+
291
+ /* (non-Javadoc)
292
+ * @see java.awt.event.ActionListener#actionPerformed(java.awt.event.ActionEvent)
293
+ */
294
+ public void actionPerformed(ActionEvent e) {
295
+
296
+ update((Observable)batch,null);
297
+ File f = ToxTreeActions.selectFile(null, ChemObjectBatchProcessing.extensions,ChemObjectBatchProcessing.extensions_descr, false);
298
+ setOutputFile(f);
299
+
300
+
301
+ }
302
+ });
303
+ b2.setMaximumSize(d);
304
+
305
+ loadBatch = new JLabel("<html><u>Load batch configuration</u></html>");
306
+ loadBatch.setOpaque(true);
307
+ loadBatch.setPreferredSize(new Dimension(120,32));
308
+ loadBatch.setAlignmentX(CENTER_ALIGNMENT);
309
+
310
+ loadBatch.addMouseListener(new MouseAdapter() {
311
+ @Override
312
+ public void mouseClicked(MouseEvent e) {
313
+
314
+ if ((batch !=null) && batch.isRunning()) {
315
+ progressLabel.setText("Can't load batch configuration while batch is running!");
316
+ return;
317
+ }
318
+
319
+ File f = ToxTreeActions.selectFile(null, new String[] {".batch"}, new String[] {"toxTree batch files"}, true);
320
+ if (f != null)
321
+ try {
322
+ cleanPausedBatch();
323
+
324
+ ToxTreeBatchProcessing b = (ToxTreeBatchProcessing) BatchFactory.createFromConfig(f);
325
+ batch = b;
326
+ if (b.getDecisionMethod() == null)
327
+ batchTitle.setText("No decision method assigned!");
328
+ else batchTitle.setText(b.getDecisionMethod().toString());
329
+ openFile = b.getInputFile().getFile();
330
+ inputField.setText(openFile.getAbsolutePath());
331
+ saveFile = b.getOutputFile().getFile();
332
+ outputField.setText(saveFile.getAbsolutePath());
333
+
334
+ update((Observable)batch,null);
335
+ if (batch.isPaused()) {
336
+ okButton.setVisible(true);
337
+ okButton.setText("Continue");
338
+ pauseButton.setVisible(false);
339
+ cancelButton.setVisible(true);
340
+ }
341
+ //statusLabel.setText(batch.toString());
342
+
343
+ } catch (BatchProcessingException x) {
344
+ setErrorMessage(x);
345
+ ToxTreeActions.showMsg(f.getAbsolutePath(),"Error on loading batch configuration");
346
+ batch = null;
347
+ }
348
+
349
+ }
350
+ });
351
+
352
+ saveBatch = new JLabel("<html><u>Save batch configuration</u></html>");
353
+ saveBatch.setOpaque(true);
354
+ saveBatch.setPreferredSize(new Dimension(120,32));
355
+ saveBatch.setAlignmentX(CENTER_ALIGNMENT);
356
+
357
+ saveBatch.addMouseListener(new MouseAdapter() {
358
+ @Override
359
+ public void mouseClicked(MouseEvent e) {
360
+ if ((batch !=null) && batch.isRunning()) {
361
+ progressLabel.setText("Can't save while batch is running! Pause batch to save!");
362
+ return;
363
+ }
364
+ if ((openFile == null) || (saveFile == null)) {
365
+ setErrorMessage(new BatchProcessingException("Empty input or output file!"));
366
+ return;
367
+ }
368
+
369
+ File f = ToxTreeActions.selectFile(null, new String[] {".batch"}, new String[] {"toxTree batch files"}, false);
370
+ setVisible(true);
371
+ if (f != null)
372
+ try {
373
+ if (batch == null) {
374
+ ToxTreeBatchProcessing b = new ToxTreeBatchProcessing(openFile,saveFile);
375
+ b.setDecisionMethod(decisionMethod);
376
+ batch = b;
377
+ }
378
+ if (batch != null) {
379
+ batch.setConfigFile(f);
380
+ batch.saveConfig();
381
+ update((Observable) batch,null);
382
+ } else setErrorMessage(new BatchProcessingException("Can't save batch configuration!"));
383
+ } catch (BatchProcessingException x) {
384
+ batch = null;
385
+ x.printStackTrace();
386
+ setErrorMessage(x);
387
+ ToxTreeActions.showMsg(f.getAbsolutePath(),"Error on loading batch configuration");
388
+ }
389
+
390
+ }
391
+ });
392
+
393
+ configLabel = new JLabel("");
394
+ configLabel.setOpaque(true);
395
+ configLabel.setPreferredSize(d);
396
+ configLabel.setAlignmentX(LEFT_ALIGNMENT);
397
+
398
+
399
+ g.setConstraints(batchTitle,c); p.add(batchTitle);
400
+
401
+ g.setConstraints(l1,c); p.add(l1);
402
+
403
+ c.gridwidth = GridBagConstraints.RELATIVE;
404
+ c.weightx = Integer.MAX_VALUE;
405
+ g.setConstraints(inputField,c);
406
+ p.add(inputField);
407
+
408
+ c.weightx = 0.2;
409
+ c.gridwidth = GridBagConstraints.REMAINDER;
410
+ g.setConstraints(b1,c);
411
+ p.add(b1);
412
+
413
+ c.weightx = 1;
414
+ g.setConstraints(l2,c); p.add(l2);
415
+
416
+ c.gridwidth = GridBagConstraints.RELATIVE;
417
+ c.weightx = Integer.MAX_VALUE;
418
+ c.weightx = 0.2;
419
+ g.setConstraints(outputField,c);
420
+ p.add(outputField);
421
+
422
+ c.gridwidth = GridBagConstraints.REMAINDER;
423
+ g.setConstraints(b2,c);
424
+ p.add(b2);
425
+
426
+ JPanel bp = new JPanel();
427
+ bp.setLayout(new BoxLayout(bp,BoxLayout.LINE_AXIS));
428
+ bp.add(loadBatch);bp.add(saveBatch);
429
+ bp.setPreferredSize(new Dimension(Integer.MAX_VALUE,24));
430
+
431
+ c.gridwidth = GridBagConstraints.REMAINDER;
432
+ g.setConstraints(bp,c);
433
+ p.add(bp);
434
+
435
+ c.gridwidth = GridBagConstraints.REMAINDER;
436
+ g.setConstraints(configLabel,c);
437
+ p.add(configLabel);
438
+
439
+ JPanel progressPanel = new JPanel();
440
+
441
+ progressPanel.setBorder(BorderFactory.createTitledBorder("Batch status"));
442
+ progressPanel.setLayout(new BorderLayout());
443
+
444
+ Dimension d1 = new Dimension(200,24);
445
+ stateLabel = new JLabel("");
446
+ stateLabel.setMinimumSize(d1);
447
+ stateLabel.setPreferredSize(d1);
448
+ stateLabel.setVisible(true);
449
+ progressLabel = new JLabel("");
450
+ progressLabel.setMinimumSize(d1);
451
+ progressLabel.setPreferredSize(d1);
452
+ progressLabel.setVisible(true);
453
+
454
+ JPanel topPanel = new JPanel();
455
+ topPanel.setLayout(new BorderLayout());
456
+ topPanel.add(stateLabel,BorderLayout.WEST);
457
+ topPanel.add(progressLabel,BorderLayout.CENTER);
458
+ topPanel.setMinimumSize(new Dimension(400,24));
459
+ topPanel.setPreferredSize(new Dimension(400,24));
460
+
461
+
462
+ progressPanel.add(topPanel,BorderLayout.CENTER);
463
+
464
+
465
+ progressBar = new JProgressBar();
466
+ progressPanel.add(progressBar,BorderLayout.SOUTH);
467
+ progressBar.setIndeterminate(false);
468
+ progressBar.setVisible(false);
469
+
470
+ main.add(p,BorderLayout.CENTER);
471
+ main.add(progressPanel,BorderLayout.SOUTH);
472
+ return main;
473
+ }
474
+
475
+ /* (non-Javadoc)
476
+ * @see toxTree.ui.AbstractJobProcessingDialog#cancelAction()
477
+ */
478
+ @Override
479
+ protected void cancelAction() {
480
+
481
+ try {
482
+ if (batch != null) {
483
+ batch.cancel();
484
+ if (batch instanceof Observable)
485
+ ((Observable)batch).deleteObservers();
486
+ ToxTreeActions.showMsg(batch.toString(),"Batch processing aborted!");
487
+ }
488
+ } catch (BatchProcessingException x) {
489
+
490
+ ToxTreeActions.showMsg("Batch processing aborted!",x.getMessage());
491
+ x.printStackTrace();
492
+ }
493
+ super.cancelAction();
494
+ }
495
+
496
+ /* (non-Javadoc)
497
+ * @see toxTree.ui.AbstractJobProcessingDialog#okAction()
498
+ */
499
+ @Override
500
+ protected void okAction() {
501
+ super.okAction();
502
+ pauseButton.setEnabled(true);
503
+ enableDataControls(false);
504
+ batch();
505
+ }
506
+ /* (non-Javadoc)
507
+ * @see toxTree.ui.AbstractJobProcessingDialog#pauseAction()
508
+ */
509
+ @Override
510
+ protected void pauseAction() {
511
+ try {
512
+ pauseButton.setEnabled(false);
513
+ batch.pause();
514
+ super.pauseAction();
515
+ } catch (BatchProcessingException x) {
516
+ x.printStackTrace();
517
+ }
518
+
519
+ }
520
+ /* (non-Javadoc)
521
+ * @see toxTree.ui.AbstractJobProcessingDialog#addWidgets()
522
+ */
523
+ @Override
524
+ protected void addWidgets() {
525
+ super.addWidgets();
526
+ okButton.setText("Start");
527
+ }
528
+ /**
529
+ * @return Returns the decisionMethod.
530
+ */
531
+ public synchronized IDecisionMethod getDecisionMethod() {
532
+ return decisionMethod;
533
+ }
534
+ /**
535
+ * @param decisionMethod The decisionMethod to set.
536
+ */
537
+ public synchronized void setDecisionMethod(IDecisionMethod decisionMethod) {
538
+ this.decisionMethod = decisionMethod;
539
+ }
540
+
541
+ protected void batch() {
542
+ try {
543
+ if (batch == null) {
544
+ ToxTreeBatchProcessing b = new ToxTreeBatchProcessing(openFile,saveFile);
545
+ b.setDecisionMethod(decisionMethod);
546
+ this.batch = b;
547
+ } else if (batch instanceof Observable) ((Observable) batch).deleteObservers();
548
+ if (batch instanceof Observable) ((Observable)batch).addObserver(this);
549
+ } catch (BatchProcessingException x) {
550
+ batch = null;
551
+ jobFinished(x);
552
+ setErrorMessage(x);
553
+
554
+ return;
555
+ }
556
+ new SwingWorker<IBatchProcessing, Object>() {
557
+
558
+ @Override
559
+ public IBatchProcessing doInBackground() {
560
+ try {
561
+ setErrorMessage(null);
562
+ batch.start();
563
+ } catch (BatchProcessingException x) {
564
+
565
+ batch = null;
566
+ jobFinished(x);
567
+ setErrorMessage(x);
568
+ ToxTreeActions.showMsg(x.getMessage(),"Error on batch processing");
569
+ }
570
+ return batch;
571
+ }
572
+ @Override
573
+ protected void done() {
574
+ try {
575
+ if (batch != null)
576
+ batch.close();
577
+ jobFinished(null);
578
+ } catch (BatchProcessingException x) {
579
+ ToxTreeActions.showMsg(x.getMessage(),"Error on batch processing");
580
+ }
581
+ }
582
+ }.execute();
583
+
584
+
585
+ }
586
+ protected void jobFinished(Exception x) {
587
+ if ((x == null) && (batch != null)) {
588
+ if (batch.isPaused()) {
589
+ okButton.setVisible(true);
590
+ okButton.setText("Continue");
591
+ pauseButton.setVisible(false);
592
+ cancelButton.setVisible(true);
593
+
594
+ } else {
595
+ if (batch instanceof Observable) ((Observable)batch).deleteObservers();
596
+ okButton.setVisible(true);
597
+ pauseButton.setVisible(false);
598
+ cancelButton.setVisible(false);
599
+ result = JOptionPane.OK_OPTION;
600
+ if (!batch.isCancelled())
601
+ JOptionPane.showMessageDialog(getParent(),
602
+ "Batch completed!",
603
+ batch.toString(),
604
+ JOptionPane.INFORMATION_MESSAGE);
605
+ setVisible(false);
606
+ }
607
+ } else { //stopped because of exception
608
+ if (batch != null) {
609
+ if (batch instanceof Observable) ((Observable)batch).deleteObservers();
610
+ batch = null;
611
+ }
612
+ enableDataControls(true);
613
+ okButton.setVisible(true);
614
+ pauseButton.setVisible(false);
615
+ cancelButton.setVisible(true);
616
+
617
+ }
618
+ }
619
+ /* (non-Javadoc)
620
+ * @see java.util.Observer#update(java.util.Observable, java.lang.Object)
621
+ */
622
+ public void update(final Observable o, Object arg) {
623
+ if (batch == null) return;
624
+ if (o instanceof BatchProcessing)
625
+ EventQueue.invokeLater(new Runnable() {
626
+ public void run() {
627
+ BatchProcessing b = (BatchProcessing) o;
628
+ boolean running = (b.isStatus(BatchProcessing.STATUS_RUNNING));
629
+ if ((b !=null) && (b instanceof ToxTreeBatchProcessing)) {
630
+ batchTitle.setText(((ToxTreeBatchProcessing)b).getDecisionMethod().toString());
631
+ }
632
+ progressBar.setIndeterminate(running);
633
+ progressBar.setVisible(running || b.isStatus(BatchProcessing.STATUS_PAUSED));
634
+ stateLabel.setText(b.toString());
635
+ progressLabel.setToolTipText("");
636
+ progressLabel.setText("Records processed " + b.getWrittenRecordsCount());
637
+ pauseButton.setVisible(running || b.isStatus(BatchProcessing.STATUS_PAUSED));
638
+ if (b.getConfigFile() != null)
639
+ configLabel.setText("Batch configuration: " +
640
+ new SimpleDateFormat("M/d/y,H:m",Locale.US).format(b.getDateLastProcessed()) +
641
+ " " + b.getConfigFile().getName());
642
+ }
643
+ });
644
+
645
+
646
+
647
+ }
648
+ /**
649
+ * @return Returns the batch.
650
+ */
651
+ public synchronized IBatchProcessing getBatch() {
652
+ return batch;
653
+ }
654
+ /**
655
+ * @param batch The batch to set.
656
+ */
657
+ public synchronized void setBatch(IBatchProcessing batch) {
658
+ this.batch = batch;
659
+ if (batch != null)
660
+ if (batch instanceof ToxTreeBatchProcessing) {
661
+ ToxTreeBatchProcessing b = (ToxTreeBatchProcessing) batch;
662
+ cleanPausedBatch();
663
+
664
+ this.batch = b;
665
+ if (b.getDecisionMethod() == null)
666
+ batchTitle.setText("No decision method assigned!");
667
+ else batchTitle.setText(b.getDecisionMethod().toString());
668
+ openFile = b.getInputFile().getFile();
669
+ inputField.setText(openFile.getAbsolutePath());
670
+ saveFile = b.getOutputFile().getFile();
671
+ outputField.setText(saveFile.getAbsolutePath());
672
+
673
+ update((Observable)batch,null);
674
+ if (batch.isPaused()) {
675
+ okButton.setVisible(true);
676
+ okButton.setText("Continue");
677
+ pauseButton.setVisible(false);
678
+ cancelButton.setVisible(true);
679
+ }
680
+
681
+ }
682
+ }
683
+ @Override
684
+ public void enableDataControls(boolean enable) {
685
+ inputField.setEnabled(enable);
686
+ outputField.setEnabled(enable);
687
+ b1.setEnabled(enable);
688
+ b2.setEnabled(enable);
689
+ loadBatch.setEnabled(enable);
690
+ saveBatch.setEnabled(enable);
691
+
692
+ }
693
+ protected void cleanPausedBatch() {
694
+ if ((batch !=null) && (batch.isPaused())) {
695
+ try {
696
+ batch.cancel();
697
+ batch.close();
698
+ } catch (BatchProcessingException x) {
699
+ setErrorMessage(x);
700
+ x.printStackTrace();
701
+ batch = null;
702
+ }
703
+ }
704
+ }
705
+ protected void setErrorMessage(BatchProcessingException x) {
706
+ if (x != null) {
707
+ stateLabel.setText("Error");
708
+ progressLabel.setText(x.getMessage());
709
+ progressLabel.setToolTipText(x.getMessage());
710
+ } else {
711
+
712
+ stateLabel.setText("");
713
+ progressLabel.setText("");
714
+ progressLabel.setToolTipText("");
715
+ }
716
+ }
717
+ protected void setOutputFile(File f) {
718
+ if (f != null) {
719
+ saveFile = f;
720
+ outputField.setText(saveFile.getAbsolutePath());
721
+ okButton.setText("Start");
722
+ batch = null;
723
+ }
724
+ }
725
+ }