toxtree 0.0.1
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- checksums.yaml +7 -0
- data/Toxtree-v2.6.13/LICENSE.txt +6 -0
- data/Toxtree-v2.6.13/README.txt +813 -0
- data/Toxtree-v2.6.13/Toxtree/Toxtree-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/example.java +41 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-ames-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-biodegradation-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-cramer-2.6.13-tests.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-cramer-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-cramer2-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-dnabinding-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-eye-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-functional_groups-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-kroes-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-mic-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-michaelacceptors-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-mutant-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-proteinbinding-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-sicret-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-skinsensitisation-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-smartcyp-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-verhaar-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/ext/toxtree-verhaar2-2.6.13.jar +0 -0
- data/Toxtree-v2.6.13/Toxtree/input.txt +4 -0
- data/Toxtree-v2.6.13/Toxtree/result.txt +2 -0
- data/Toxtree-v2.6.13/Toxtree/toxtree-plugins.properties +24 -0
- data/Toxtree-v2.6.13/doc/Toxtree_BenigniBossaRulebase_manual.pdf +0 -0
- data/Toxtree-v2.6.13/doc/Toxtree_CramerExtensions_manual.pdf +0 -0
- data/Toxtree-v2.6.13/doc/Toxtree_START_manual.pdf +0 -0
- data/Toxtree-v2.6.13/doc/Toxtree_ToxMic_manual.pdf +0 -0
- data/Toxtree-v2.6.13/doc/Toxtree_installation_manual.pdf +0 -0
- data/Toxtree-v2.6.13/doc/Toxtree_user_manual.pdf +0 -0
- data/Toxtree-v2.6.13/doc/src/toxtree-2.6.13-javadoc.jar +0 -0
- data/Toxtree-v2.6.13/lib/javacpl.exe +0 -0
- data/Toxtree-v2.6.13/src/META-INF/MANIFEST.MF +6 -0
- data/Toxtree-v2.6.13/src/bodymol.inchi +398 -0
- data/Toxtree-v2.6.13/src/bodymol.sdf +34220 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/BiodgeradationRules.java +205 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/BiodgeradationRules.properties +7 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/categories/CategoryBiodegradable.java +62 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/categories/CategoryPersistent.java +63 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/categories/CategoryUnknown.java +55 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/positive_examples.sml +32 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAlcohols.java +68 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAldehyde.java +68 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAliphaticCyclicNoBranches.java +70 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAliphaticEther.java +67 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAliphaticFusedRingsNonBranched.java +79 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAlyphaticSulphonicAcids.java +73 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAminoAcids.java +70 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAromaticHalogen.java +76 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAromaticNGroups.java +72 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAromaticSulphonicAcid.java +70 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleAzoGroup.java +68 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleCyanoGroupOnMoreThanEightAtomsChain.java +70 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleEpoxide.java +68 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleEsters.java +67 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleFormaldehyde.java +67 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleHalogenSubstitutedBranched.java +71 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleKetone.java +67 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleMoreThanTwoHydroxyOnAromaticRing.java +133 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleNNitroso.java +75 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleNitrile.java +68 -0
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- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTerminalIsopropylNonCyclic.java +132 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTerminalTertButyl.java +68 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTertiaryAmine.java +67 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTriazineRing.java +68 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTrifluoromethyl.java +69 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoHalogensOnUnbranchedNonCyclic.java +137 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoOrMoreRings.java +99 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoTerminalDiaminoGroupsOnNonCyclic.java +132 -0
- data/Toxtree-v2.6.13/src/com/molecularnetworks/start/rules/RuleTwoTerminalDoubleBondsOnUnbranched.java +132 -0
- data/Toxtree-v2.6.13/src/cramer2/CramerRulesWithExtensions.java +283 -0
- data/Toxtree-v2.6.13/src/cramer2/CramerRulesWithExtensions.properties +10 -0
- data/Toxtree-v2.6.13/src/cramer2/MANIFEST.plugin +10 -0
- data/Toxtree-v2.6.13/src/cramer2/categories/CramerClass1.java +51 -0
- data/Toxtree-v2.6.13/src/cramer2/categories/CramerClass2.java +55 -0
- data/Toxtree-v2.6.13/src/cramer2/categories/CramerClass3.java +53 -0
- data/Toxtree-v2.6.13/src/cramer2/categories/CramerTreeResult.java +80 -0
- data/Toxtree-v2.6.13/src/cramer2/package.html +17 -0
- data/Toxtree-v2.6.13/src/cramer2/rules/RuleBenzeneAnalogues.java +58 -0
- data/Toxtree-v2.6.13/src/cramer2/rules/RuleDivalentSulphur.java +57 -0
- data/Toxtree-v2.6.13/src/cramer2/rules/RuleFreeABUnsaturatedHetero.java +52 -0
- data/Toxtree-v2.6.13/src/cramer2/rules/RuleHasOnlySaltSulphonateSulphate.java +279 -0
- data/Toxtree-v2.6.13/src/cramer2/rules/RuleNormalBodyConstituent.java +75 -0
- data/Toxtree-v2.6.13/src/cramer2/rules/RuleReadilyHydrolysedPO4.java +106 -0
- data/Toxtree-v2.6.13/src/cramer2/rules/RuleUnchargedOrganophosphates.java +53 -0
- data/Toxtree-v2.6.13/src/cramer2/rules/RuleUnchargedOrganophosphates_wrong.txt +207 -0
- data/Toxtree-v2.6.13/src/eye/EyeIrritationRules.java +356 -0
- data/Toxtree-v2.6.13/src/eye/EyeIrritationRules.properties +7 -0
- data/Toxtree-v2.6.13/src/eye/MANIFEST.plugin +11 -0
- data/Toxtree-v2.6.13/src/eye/categories/CategoryCorrosiveEye.java +45 -0
- data/Toxtree-v2.6.13/src/eye/categories/CategoryCorrosiveSkin.java +42 -0
- data/Toxtree-v2.6.13/src/eye/categories/CategoryModerateIrritation2Eye.java +42 -0
- data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2Eye.java +46 -0
- data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2Skin.java +46 -0
- data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2SkinAndIrritating2Eye.java +42 -0
- data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2SkinEye.java +45 -0
- data/Toxtree-v2.6.13/src/eye/categories/CategoryNotCorrosive2SkinOrIrritating2Eye.java +42 -0
- data/Toxtree-v2.6.13/src/eye/categories/CategoryNotIrritating2Eye.java +50 -0
- data/Toxtree-v2.6.13/src/eye/categories/CategoryNotIrritatingOrCorrosive2Eye.java +49 -0
- data/Toxtree-v2.6.13/src/eye/categories/CategoryUnknown.java +61 -0
- data/Toxtree-v2.6.13/src/eye/categories/package.html +77 -0
- data/Toxtree-v2.6.13/src/eye/package.html +17 -0
- data/Toxtree-v2.6.13/src/eye/rules/Rule1.java +41 -0
- data/Toxtree-v2.6.13/src/eye/rules/Rule13_AliphaticMonoalcohols.java +158 -0
- data/Toxtree-v2.6.13/src/eye/rules/Rule14Aliphatic_glycerol_monoethers.java +52 -0
- data/Toxtree-v2.6.13/src/eye/rules/Rule15.java +61 -0
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- data/Toxtree-v2.6.13/src/eye/rules/RuleAqueousSolubility.java +48 -0
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- data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O.java +36 -0
- data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_Halogen.java +44 -0
- data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_N.java +45 -0
- data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_N_Halogen.java +40 -0
- data/Toxtree-v2.6.13/src/eye/rules/RuleHasOnlyC_H_O_N_S.java +51 -0
- data/Toxtree-v2.6.13/src/eye/rules/RuleLipidSolubility.java +47 -0
- data/Toxtree-v2.6.13/src/eye/rules/RuleLipidSolubility_10_4.java +50 -0
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- data/Toxtree-v2.6.13/src/eye/rules/RuleLogP.java +52 -0
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- data/Toxtree-v2.6.13/src/foodmol.inchi +104 -0
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- data/Toxtree-v2.6.13/src/kroes/KroesFig1Q1.sdf +110 -0
- data/Toxtree-v2.6.13/src/mic/MICRules.java +260 -0
- data/Toxtree-v2.6.13/src/mic/MICRules.properties +5 -0
- data/Toxtree-v2.6.13/src/mic/categories/micronucleusClass1.java +53 -0
- data/Toxtree-v2.6.13/src/mic/categories/micronucleusClass2.java +53 -0
- data/Toxtree-v2.6.13/src/mic/rules/MICTreeResult.java +158 -0
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- data/Toxtree-v2.6.13/src/michaelacceptors/MATreeResult.java +34 -0
- data/Toxtree-v2.6.13/src/michaelacceptors/MichaelAcceptorRules.java +186 -0
- data/Toxtree-v2.6.13/src/michaelacceptors/MichaelAcceptorRules.properties +6 -0
- data/Toxtree-v2.6.13/src/michaelacceptors/categories/CategoryMichaelAcceptor.java +43 -0
- data/Toxtree-v2.6.13/src/michaelacceptors/categories/CategoryUnknown.java +49 -0
- data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule1.java +42 -0
- data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule10A.java +26 -0
- data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule10B.java +25 -0
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- data/Toxtree-v2.6.13/src/michaelacceptors/rules/Rule13A.java +24 -0
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- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG34_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG34_2.java +58 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG34_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_10.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_11.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_12.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_13.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_4.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_5.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_6.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_7.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_8.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_9.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG35_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG36.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_4.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG37_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG38.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG39.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_1.java +58 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_2.java +58 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_LS.java +58 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4.java +60 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG40.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_4.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_5.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG42.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG43.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG44.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG45.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG46_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG46_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG46_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG47.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG48_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG48_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG48_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG49.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4_1.java +58 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4_2.java +58 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG5.java +58 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG50_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG51_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG52_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG53_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG54.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG55.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG56.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG57.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG58.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG59.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG6.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG60.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG61.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG62.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG63.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG64.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG65.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG66.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG67.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG68.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG69.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG7.java +51 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG70.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG71.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG72.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG73.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_4.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_5.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_6.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_7.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG74_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG75_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG75_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG75_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG75_4.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG75_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG76.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG77.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG78_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG78_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG78_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG78_4.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG78_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG79_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG79_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG79_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG79_4.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG79_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG8.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG80_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG80_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG80_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_4.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_4.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG83_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG83_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG83_3.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG83_4.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG83_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG84_1.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG84_2.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG84_LS.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG85.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG86.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG87.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG88.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG89.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG9.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG90.java +59 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FuncTreeResult.java +154 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/RuleAlertsForFunc.java +47 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/Kroes1Tree.java +151 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/Kroes1Tree.properties +5 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/categories/NegligibleRisk.java +18 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/categories/NotASafetyConcern.java +27 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/categories/RequireCompoundSpecificToxicityData.java +25 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule10.java +25 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule11.java +24 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule12.java +23 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule2.java +23 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule3.java +33 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule4.java +24 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule5.java +25 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule6.java +22 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule7.java +23 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule8.java +65 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/KroesRule9.java +24 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/MyOrderQueryBond.java +28 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/RuleKroesFig1Q1.java +305 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/kroes/rules/RuleVerifyIntake.java +27 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/LewisTree.java +86 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/LewisTree.properties +5 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP1A2.java +46 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP2A.java +48 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP2B.java +48 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP2C.java +48 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP2D.java +46 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP2E.java +47 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/categories/CYP3A4.java +47 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_areadepthratio.java +26 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_highLogP.java +37 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_highVolume.java +32 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_high_AreaDepthRatio.java +33 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_high_pKa.java +34 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_lowVolume.java +32 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/lewis/rules/Rule_volume.java +30 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/MOARules.java +181 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/MOARules.properties +7 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryAcetylcholinesteraseInhibitors.java +16 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryCentralNervousSystemSeizureAgents.java +17 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryElectrophileProelectrophileReactivity.java +17 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryNarcosis1.java +45 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryNarcosis2.java +17 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryNarcosis3.java +17 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryOxidativePhosphorylationUncouplers.java +17 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/categories/CategoryUnknown.java +46 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsAche.java +47 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsCNS.java +47 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_1.java +70 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_1_1.java +45 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_2_1.java +41 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_2_3.java +12 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_3_1.java +5 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_4_1.java +5 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_4_2.java +5 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis2_2_1.java +47 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis3.java +47 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsReactive.java +47 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsUncouplers.java +47 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsAche.java +42 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsCNS.java +42 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsNarcosis1.java +42 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsNarcosis2.java +42 -0
- data/Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/VerifyAlertsNarcosis3.java +42 -0
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- data/Toxtree-v2.6.13/src/verhaar/rules/Rule144.java +80 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule15.java +53 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule151.java +66 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule152.java +109 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule153.java +74 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule154.java +66 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule16.java +53 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule161.java +75 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule17.java +57 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule171.java +77 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule21.java +211 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule22.java +56 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule23.java +78 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule24.java +95 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule25.java +63 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule31.java +82 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule32.java +77 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule33.java +71 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule34.java +69 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule35.java +69 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule36.java +73 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule37.java +72 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule38.java +121 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/Rule4.java +97 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/RuleAlertsClass1.java +47 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/RuleAlertsClass2.java +47 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/RuleAlertsClass3.java +47 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/RuleIonicGroups.java +84 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/RuleLogPRange.java +96 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/RuleRingMainStrucSubstituents.java +38 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/RuleVerifyClass1Alerts.java +16 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/RuleVerifyClass2Alerts.java +16 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/RuleVerifyClass3Alerts.java +17 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/VerhaarTreeResult.java +57 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/helper/RuleAnySubstructureCounter.java +45 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/helper/RuleElementsCounter.java +44 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/helper/RuleOnlyAllowedSubstructuresCounter.java +44 -0
- data/Toxtree-v2.6.13/src/verhaar/rules/package.html +15 -0
- data/ext/toxtree/extconf.rb +21 -0
- data/lib/toxtree.rb +91 -0
- data/test/toxtree.rb +26 -0
- metadata +1427 -0
@@ -0,0 +1,439 @@
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/*
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Copyright Ideaconsult Ltd. (C) 2005-2007
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Contact: nina@acad.bg
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This program is free software; you can redistribute it and/or
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modify it under the terms of the GNU General Public License
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as published by the Free Software Foundation; either version 2
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of the License, or (at your option) any later version.
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All we ask is that proper credit is given for our work, which includes
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- but is not limited to - adding the above copyright notice to the beginning
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of your source code files, and to any copyright notice that you may distribute
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with programs based on this work.
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This program is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU General Public License for more details.
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You should have received a copy of the GNU General Public License
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along with this program; if not, write to the Free Software
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Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
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*/
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package toxTree.data;
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import java.io.File;
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import java.io.FileInputStream;
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import java.io.FileOutputStream;
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import java.io.FileReader;
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import java.io.FileWriter;
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import java.io.IOException;
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import java.io.InputStream;
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import java.util.List;
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import java.util.logging.Level;
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import java.util.logging.Logger;
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import javax.vecmath.Point2d;
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import javax.vecmath.Vector2d;
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import org.openscience.cdk.DefaultChemObjectBuilder;
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import org.openscience.cdk.MoleculeSet;
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import org.openscience.cdk.exception.CDKException;
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import org.openscience.cdk.graph.ConnectivityChecker;
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import org.openscience.cdk.interfaces.IAtom;
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import org.openscience.cdk.interfaces.IAtomContainer;
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import org.openscience.cdk.interfaces.IChemFile;
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import org.openscience.cdk.interfaces.IChemObjectBuilder;
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import org.openscience.cdk.interfaces.IMolecule;
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import org.openscience.cdk.interfaces.IMoleculeSet;
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import org.openscience.cdk.interfaces.IPseudoAtom;
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import org.openscience.cdk.io.DefaultChemObjectWriter;
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import org.openscience.cdk.io.ISimpleChemObjectReader;
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import org.openscience.cdk.io.MDLV2000Reader;
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import org.openscience.cdk.io.SMILESReader;
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import org.openscience.cdk.layout.StructureDiagramGenerator;
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import org.openscience.cdk.silent.SilentChemObjectBuilder;
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import org.openscience.cdk.smiles.FixBondOrdersTool;
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import org.openscience.cdk.templates.MoleculeFactory;
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import org.openscience.cdk.tools.CDKHydrogenAdder;
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import org.openscience.cdk.tools.manipulator.AtomContainerManipulator;
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import org.openscience.cdk.tools.manipulator.ChemFileManipulator;
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import toxTree.core.IMoleculesIterator;
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import toxTree.exceptions.ToxTreeIOException;
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import toxTree.io.PDFWriter;
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import ambit2.core.config.AmbitCONSTANTS;
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import ambit2.core.data.MoleculeTools;
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import ambit2.core.io.DelimitedFileFormat;
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import ambit2.core.io.DelimitedFileReader;
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import ambit2.core.io.DelimitedFileWriter;
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import ambit2.core.io.MDLWriter;
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import ambit2.core.io.MyIteratingMDLReader;
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import ambit2.core.io.ReaderFactoryExtended;
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/**
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* Contains molecules <ul>
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* <li>loaded from a file,
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* <li>entered by SMILES {@link toxtree.ui.molecule.SmilesEntryPanel}
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* <li>entered by structure diagram editor {@link toxTree.ui.molecule.JChemPaintDialog}
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* </ul>
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* @author Nina Jeliazkova
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* <b>Modified</b> 2005-9-3
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*/
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public class MoleculesIterator implements IMoleculesIterator {
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private static transient StructureDiagramGenerator sdg = null;
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protected ListOfAtomContainers containers = null;
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protected int currentNo = 0;
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protected transient static Logger logger = Logger.getLogger(MoleculesIterator.class.getName());
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protected int status = 0; //0-OK 1-reading 2-writing
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protected String filename = "";
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/**
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* Comment for <code>serialVersionUID</code>
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*/
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private static final long serialVersionUID = 8781174694308416291L;
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/**
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*
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*/
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public MoleculesIterator() {
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super();
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containers = new ListOfAtomContainers();
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IMolecule molecule = MoleculeFactory.makeAlkane(6);
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molecule.setProperty(AmbitCONSTANTS.NAMES,"Created from SMILES");
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molecule.setProperty(AmbitCONSTANTS.SMILES,"CCCCCC");
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containers.addAtomContainer(molecule);
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currentNo = 0;
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}
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/* (non-Javadoc)
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* @see java.util.Iterator#remove()
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*/
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public void remove() {
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}
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public IAtomContainer getAtomContainer(int index) {
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return getContainers().getAtomContainer(index);
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}
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/* (non-Javadoc)
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* @see java.util.Iterator#hasNext()
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*/
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public boolean hasNext() {
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if (getContainers() == null) return false;
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return ((currentNo+1) < getContainers().getAtomContainerCount());
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}
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/* (non-Javadoc)
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* @see java.util.Iterator#next()
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*/
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public Object next() {
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if (getContainers() == null) return setCurrentNo(0);
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else return setCurrentNo(currentNo+1);
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}
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/**
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* @return Returns the molecules.
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*/
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public IAtomContainer[] getMolecules() {
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return getContainers().getAtomContainers();
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}
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/**
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* @param molecules The molecules to set.
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*/
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public void setMolecules(List molecules) {
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containers.clear();
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for (int i=0; i < molecules.size(); i++ )
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if (molecules.get(i) instanceof IAtomContainer)
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containers.add((IAtomContainer)molecules.get(i));
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currentNo = 0;
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}
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/**
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* @return Returns the currentNo.
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*/
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public int getCurrentNo() {
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return currentNo;
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}
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public void clear() {
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currentNo = -1;
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containers.clear();
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filename = "";
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}
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public Object prev() {
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if (getContainers() == null) return setCurrentNo(0);
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else return setCurrentNo(currentNo-1);
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}
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public Object first() {
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if (getContainers() == null) return setCurrentNo(0);
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else return setCurrentNo(0);
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}
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public Object last() {
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if (getContainers() == null) return setCurrentNo(0);
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else return setCurrentNo(containers.size()-1);
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}
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public IAtomContainer setCurrentNo(int record) {
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if (getContainers() == null) currentNo = 0;
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else {
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currentNo = record;
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if (currentNo < 0) currentNo = 0;
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else if (currentNo >= getMoleculesCount())
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currentNo = getMoleculesCount()-1;
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}
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return getMolecule();
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}
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/**
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* @return Returns the molecule.
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*/
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public IAtomContainer getMolecule() {
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if ((currentNo >= 0) && (currentNo < containers.size()))
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return getContainers().getAtomContainer(currentNo);
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else
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return null;
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}
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public int getMoleculesCount() {
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return getContainers().getAtomContainerCount();
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}
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public void addMolecule(IAtomContainer mol) {
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if (getContainers() == containers) {
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containers.addAtomContainer(mol);
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last();
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}
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}
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public void setMolecule(IAtomContainer mol) {
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if (getContainers() == containers) {
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containers.set(currentNo,mol);
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}
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}
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protected void useIterativeReader(InputStream in) {
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containers.clear();
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FixBondOrdersTool fbt = new FixBondOrdersTool();
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IChemObjectBuilder builder = SilentChemObjectBuilder.getInstance();
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MyIteratingMDLReader reader = new MyIteratingMDLReader(in, builder);
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int r = 0;
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CDKHydrogenAdder hadder = CDKHydrogenAdder.getInstance(builder);
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while (reader.hasNext()) {
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Object o = reader.next();
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if (o instanceof IAtomContainer) {
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IAtomContainer mol = (IAtomContainer)o;
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try {
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AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
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for (IAtom atom : mol.atoms())
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if ( !(atom instanceof IPseudoAtom) && (atom.getAtomTypeName() != null))
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hadder.addImplicitHydrogens(mol, atom);
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//mol = fbt.kekuliseAromaticRings((IMolecule)mol);
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//CDKHueckelAromaticityDetector.detectAromaticity(mol);
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} catch (Exception x) {
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x.printStackTrace();
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}
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containers.add(mol);
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r++;
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}
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}
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currentNo = 0;
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}
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public List openFile(File input) throws ToxTreeIOException {
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ReaderFactoryExtended factory = new ReaderFactoryExtended();
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filename = input.getAbsolutePath();
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try {
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if (!input.isDirectory()) {
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ISimpleChemObjectReader reader=null;
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logger.fine("Trying to read\t"+input);
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String fe = input.toString().toLowerCase();
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if (fe.endsWith(".csv")) {
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reader = new DelimitedFileReader(new FileReader(input));
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logger.fine("Expecting SMILES format...");
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} else if (fe.endsWith(".txt")) {
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reader = new DelimitedFileReader(new FileReader(input),new DelimitedFileFormat("\t ",'"'));
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logger.fine("Expecting TXT format...");
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} else if (fe.endsWith(".smi")) {
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reader = new SMILESReader(new FileReader(input));
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logger.fine("Expecting SMILES format...");
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} else if (fe.endsWith(".sdf")) {
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//reader = new MDLReader(new FileReader(input));
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logger.fine("Expecting SDF format...");
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useIterativeReader(new FileInputStream(input));
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return null;
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} else if (fe.endsWith(".mol")) {
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//reader = new MDLReader(new FileReader(input));
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logger.fine("Expecting MOL format...");
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reader = new MDLV2000Reader(new FileReader(input));
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} else
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reader = factory.createReader(new FileReader(input));
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if (reader != null) {
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try {
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IChemFile content = (IChemFile)reader.read(MoleculeTools.newChemFile(SilentChemObjectBuilder.getInstance()));
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//SetOfMolecules content = (SetOfMolecules) reader.read(new SetOfMolecules());
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reader.close();
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if (content == null) {
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throw new ToxTreeIOException(MSG_EMPTYFILE,filename);
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}
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// apply modifications
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// AtomContainer[] c = content.getAtomContainers();
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List c = ChemFileManipulator.getAllAtomContainers(content);
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if (c.size() <= 0) {
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throw new ToxTreeIOException(MSG_EMPTYFILE,filename);
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} if ((c.size() == 1) && (fe.endsWith(".mol")) && (c.get(0) != null)) {
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((IAtomContainer)c.get(0)).setProperty(AmbitCONSTANTS.NAMES,filename);
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}
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if (!(c.get(0) instanceof IAtomContainer)) {
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throw new ToxTreeIOException(MSG_EMPTYFILE + " found " + c.get(0).getClass().getName(),filename);
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}
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logger.fine(MSG_OPENSUCCESS+filename+"\tMolecules read from file\t"+c.size());
|
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return c;
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} catch (CDKException x) {
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throw new ToxTreeIOException(MSG_ERRORONOPEN,x,filename);
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} catch (Exception x) {
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throw new ToxTreeIOException(MSG_ERRORONOPEN,x,filename);
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}
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+
} 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
|
+
}
|