From 3cd136861c68b8c24cc653c903c620d55be4b294 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 2 Apr 2012 09:18:14 +0200 Subject: Remove PC descriptor --- java/resources/CML2SDF.sdf | 58 - java/resources/aspirin2D.mol | 31 - java/resources/aspirin2D.numeric.mol | 56381 ------------------- java/resources/aspirin3D.mol | 47 - java/resources/cis_butene.mol | 12 - java/resources/contigous.mol | 150 - java/resources/hexamethylbenzen.mol | 29 - java/resources/logP.mr.txt | 1 - java/resources/multiple.mol | 296 - java/resources/patty.txt | 4 - java/resources/psa.txt | 20 - java/resources/renumbered.sdf | 120 - .../smartsEvaluation/2-phenylnaphtho-oxazole.mol | 46 - .../smartsEvaluation/2H-chromen-2-one.mol | 28 - .../3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.mol | 23 - .../4-(methylimino)cyclohexa-2,5-dien-1-one.mol | 23 - .../smartsEvaluation/4-chlorpyrimidin.mol | 19 - .../smartsEvaluation/4-chlorpyrimidin_h.mol | 25 - ...hylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol | 49 - .../5-cyclobutyl-2-cycloheptylphosphinane.mol | 41 - .../6-iminocyclohexa-1,4-diene-1,3-diol.mol | 23 - .../8-amino-3H-phenoxazin-3-ol.mol | 59 - .../8-amino-3H-phenoxazin-3-one.mol | 41 - .../9,10-dihydroxyphenanthrene.mol | 39 - java/resources/smartsEvaluation/TEST_1.mol | 31 - java/resources/smartsEvaluation/TEST_1_H.mol | 40 - java/resources/smartsEvaluation/TEST_2.mol | 36 - java/resources/smartsEvaluation/TEST_3.mol | 41 - .../smartsEvaluation/ab_unsat_carbonyl.mol | 16 - .../smartsEvaluation/ab_unsat_carbonyl_h.mol | 32 - java/resources/smartsEvaluation/actinides.mol | 53 - .../resources/smartsEvaluation/alkali_elements.mol | 17 - java/resources/smartsEvaluation/boron_group.mol | 15 - java/resources/smartsEvaluation/butan.mol | 12 - java/resources/smartsEvaluation/butene.mol | 12 - java/resources/smartsEvaluation/cis_butene.mol | 12 - .../smartsEvaluation/di_halogen_ethyl.mol | 42 - .../resources/smartsEvaluation/earth_alkanline.mol | 12 - java/resources/smartsEvaluation/ethan.mol | 8 - java/resources/smartsEvaluation/evaluation.txt | 130 - java/resources/smartsEvaluation/he_group.mol | 11 - java/resources/smartsEvaluation/hydroxylamin.mol | 12 - java/resources/smartsEvaluation/hydroxylamin_H.mol | 27 - java/resources/smartsEvaluation/knockout65.mol | 29 - java/resources/smartsEvaluation/lanthanides.mol | 48 - java/resources/smartsEvaluation/lanthanides2.mol | 22 - java/resources/smartsEvaluation/peroxide.mol | 10 - java/resources/smartsEvaluation/phenol.mol | 19 - java/resources/smartsEvaluation/propan.mol | 10 - .../resources/smartsEvaluation/pyrene-4,5-diol.mol | 44 - java/resources/smartsEvaluation/pyridine.mol | 17 - .../smartsEvaluation/pyrimidin_derivat.mol | 78 - java/resources/smartsEvaluation/recap.mol | 155 - java/resources/smartsEvaluation/trans_butene.mol | 12 - java/resources/smartsEvaluation/water.mol | 10 - ...roxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol | 35 - ...(oxaziridin-3-yl)methyl]dithio}methanetriol.mol | 38 - java/resources/test.mol | 66 - java/resources/test2.mol | 46 - java/resources/test3.mol | 66 - java/resources/trans_butene.mol | 12 - 61 files changed, 58841 deletions(-) delete mode 100644 java/resources/CML2SDF.sdf delete mode 100644 java/resources/aspirin2D.mol delete mode 100644 java/resources/aspirin2D.numeric.mol delete mode 100644 java/resources/aspirin3D.mol delete mode 100644 java/resources/cis_butene.mol delete mode 100644 java/resources/contigous.mol delete mode 100644 java/resources/hexamethylbenzen.mol delete mode 100644 java/resources/logP.mr.txt delete mode 100644 java/resources/multiple.mol delete mode 100644 java/resources/patty.txt delete mode 100644 java/resources/psa.txt delete mode 100644 java/resources/renumbered.sdf delete mode 100644 java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol delete mode 100644 java/resources/smartsEvaluation/2H-chromen-2-one.mol delete mode 100644 java/resources/smartsEvaluation/3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.mol delete mode 100644 java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol delete mode 100644 java/resources/smartsEvaluation/4-chlorpyrimidin.mol delete mode 100644 java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol delete mode 100644 java/resources/smartsEvaluation/5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol delete mode 100644 java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol delete mode 100644 java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol delete mode 100644 java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol delete mode 100644 java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol delete mode 100644 java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol delete mode 100644 java/resources/smartsEvaluation/TEST_1.mol delete mode 100644 java/resources/smartsEvaluation/TEST_1_H.mol delete mode 100644 java/resources/smartsEvaluation/TEST_2.mol delete mode 100644 java/resources/smartsEvaluation/TEST_3.mol delete mode 100644 java/resources/smartsEvaluation/ab_unsat_carbonyl.mol delete mode 100644 java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol delete mode 100644 java/resources/smartsEvaluation/actinides.mol delete mode 100644 java/resources/smartsEvaluation/alkali_elements.mol delete mode 100644 java/resources/smartsEvaluation/boron_group.mol delete mode 100644 java/resources/smartsEvaluation/butan.mol delete mode 100644 java/resources/smartsEvaluation/butene.mol delete mode 100644 java/resources/smartsEvaluation/cis_butene.mol delete mode 100644 java/resources/smartsEvaluation/di_halogen_ethyl.mol delete mode 100644 java/resources/smartsEvaluation/earth_alkanline.mol delete mode 100644 java/resources/smartsEvaluation/ethan.mol delete mode 100644 java/resources/smartsEvaluation/evaluation.txt delete mode 100644 java/resources/smartsEvaluation/he_group.mol delete mode 100644 java/resources/smartsEvaluation/hydroxylamin.mol delete mode 100644 java/resources/smartsEvaluation/hydroxylamin_H.mol delete mode 100644 java/resources/smartsEvaluation/knockout65.mol delete mode 100644 java/resources/smartsEvaluation/lanthanides.mol delete mode 100644 java/resources/smartsEvaluation/lanthanides2.mol delete mode 100644 java/resources/smartsEvaluation/peroxide.mol delete mode 100644 java/resources/smartsEvaluation/phenol.mol delete mode 100644 java/resources/smartsEvaluation/propan.mol delete mode 100644 java/resources/smartsEvaluation/pyrene-4,5-diol.mol delete mode 100644 java/resources/smartsEvaluation/pyridine.mol delete mode 100644 java/resources/smartsEvaluation/pyrimidin_derivat.mol delete mode 100644 java/resources/smartsEvaluation/recap.mol delete mode 100644 java/resources/smartsEvaluation/trans_butene.mol delete mode 100644 java/resources/smartsEvaluation/water.mol delete mode 100644 java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol delete mode 100644 java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol delete mode 100644 java/resources/test.mol delete mode 100644 java/resources/test2.mol delete mode 100644 java/resources/test3.mol delete mode 100644 java/resources/trans_butene.mol (limited to 'java/resources') diff --git a/java/resources/CML2SDF.sdf b/java/resources/CML2SDF.sdf deleted file mode 100644 index e71c541..0000000 --- a/java/resources/CML2SDF.sdf +++ /dev/null @@ -1,58 +0,0 @@ - - -ISIS- 3D - - 8 3 0 0 0 0 0 0 0 0 1 V2000 - 84.0000 138.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 84.0000 138.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 105.6510 125.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 105.6510 125.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 127.3010 138.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 127.3010 138.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 148.9520 125.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 148.9520 125.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 -M END -> -789 - -> -XDrawChem 0.9 - -> -10 -7.674 -8.9731 -8.9731 -7.674 -6.375 -6.375 -10.2721 -10.2721 -8.973 -7.674 - -> -Sat May 4 14:07:20 2002 - -> -7 -1 -2 -3 -4 -5 -6 -7 - -> -456.123 - -> -123.456 - -> -abcgdg - -$$$$ diff --git a/java/resources/aspirin2D.mol b/java/resources/aspirin2D.mol deleted file mode 100644 index 32daecf..0000000 --- a/java/resources/aspirin2D.mol +++ /dev/null @@ -1,31 +0,0 @@ -aspirin 2D deprotonated - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 13 13 0 0 0 0 0 0 0 0 1 V2000 - 13.6802 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7420 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8037 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8037 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7420 -6.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6802 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8655 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8655 -6.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8655 -7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8037 -7.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9273 -7.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9273 -4.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8655 -2.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 1 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 4 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 12 7 1 0 0 0 0 - 13 7 2 0 0 0 0 -M END diff --git a/java/resources/aspirin2D.numeric.mol b/java/resources/aspirin2D.numeric.mol deleted file mode 100644 index 460ac31..0000000 --- a/java/resources/aspirin2D.numeric.mol +++ /dev/null @@ -1,56381 +0,0 @@ -aspirin 2D deprotonated - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is -1358605869 - 13 13 0 0 0 0 0 0 0 0 1 V2000 - 13.6802 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7420 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8037 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8037 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7420 -6.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6802 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8655 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8655 -6.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8655 -7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8037 -7.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9273 -7.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9273 -4.2312 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 16.8655 -2.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 6 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 7 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 8 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 12 7 1 0 0 0 0 - 13 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 -M END -> -1.3544430395506427E-25 - -> -5.855544604080578E-24 - -> -2.2340198738882074E-22 - -> -7.521768485521141E-21 - -> -2.234941103278331E-19 - -> -5.860374833385919E-18 - -> -1.3561193032633864E-16 - -> -2.769386639577121E-15 - -> -4.990941506121276E-14 - -> -7.937697808375019E-13 - -> -joelib2.feature.types.atomlabel.AtomENAllredRochow -197 -3.4837442566388086E-10 -4.254998228035684E-9 -4.586334169085712E-8 -4.362598043642416E-7 -3.662164928135901E-6 -2.7129625060996005E-5 -1.773629395433297E-4 -1.0232815833834832E-3 -5.210034889090417E-3 -2.3409886004701147E-2 -9.282632560833137E-2 -3.2483006167760886E-1 -1.0031236346395556 -2.73379474921425 -6.574921027028588 -1.3954952745520076E1 -2.6138423687951338E1 -4.3205955115830115E1 -6.302618510656547E1 -8.113563226875486E1 -9.217548323031338E1 -9.241286148021305E1 -8.176409514526557E1 -6.384197485228281E1 -4.399118936942183E1 -2.6752356631477273E1 -1.4364664867549084E1 -6.839847870248934 -3.004365468144348 -1.6149557893158901 -2.081235680565491 -4.811068547812028 -1.1290550439789577E1 -2.3772030903607167E1 -4.425736153332667E1 -7.2762091894648E1 -1.0568521305696191E2 -1.3579868814847092E2 -1.54835768048346E2 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11.4243 -11.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4243 -7.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 2 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 4 1 0 0 0 0 - 9 5 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 2 1 0 0 0 0 - 12 1 1 0 0 0 0 -M END diff --git a/java/resources/logP.mr.txt b/java/resources/logP.mr.txt deleted file mode 100644 index a55dfec..0000000 --- a/java/resources/logP.mr.txt +++ /dev/null @@ -1 +0,0 @@ -Oc1ccccc1OC 1.40(logP) 34.66(mr) diff --git a/java/resources/multiple.mol b/java/resources/multiple.mol deleted file mode 100644 index d31160e..0000000 --- a/java/resources/multiple.mol +++ /dev/null @@ -1,296 +0,0 @@ -test1 - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 26 27 0 0 0 0 0 0 0 0 1 V2000 - 10.8454 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6570 -4.2790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8454 -6.5298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0538 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6570 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6570 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6570 -9.3566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8475 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8454 -9.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2803 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0649 -7.6730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4507 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8454 -11.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0538 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8454 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8475 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8766 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0158 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2221 -9.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0158 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7061 -7.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8766 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4105 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5178 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7061 -5.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5178 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 4 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 16 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 5 2 0 0 0 0 - 13 9 2 0 0 0 0 - 14 6 2 0 0 0 0 - 15 5 1 0 0 0 0 - 16 14 1 0 0 0 0 - 17 11 1 0 0 0 0 - 18 9 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 15 1 0 0 0 0 - 21 17 1 0 0 0 0 - 22 17 2 0 0 0 0 - 23 19 1 0 0 0 0 - 24 21 2 0 0 0 0 - 25 22 1 0 0 0 0 - 26 25 2 0 0 0 0 - 10 8 1 0 0 0 0 - 26 24 1 0 0 0 0 -M END -> (1111) -1111 - -> (1111) -123 - -$$$$ -test2 - TestMolecule 2 - - 16 18 0 0 0 0 0 0 0 0 1 V2000 - 5.8468 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5999 -2.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8468 -4.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3151 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0852 -2.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3151 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0852 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9851 -4.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5535 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5999 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7919 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5535 -2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7467 -4.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7919 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5535 -6.5351 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0388 -5.3472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 7 1 0 0 0 0 - 5 1 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 2 1 0 0 0 0 - 9 4 1 0 0 0 0 - 10 3 1 0 0 0 0 - 11 9 2 0 0 0 0 - 12 6 1 0 0 0 0 - 13 8 2 0 0 0 0 - 14 12 2 0 0 0 0 - 15 9 1 0 0 0 0 - 16 11 1 0 0 0 0 - 8 10 1 0 0 0 0 - 6 4 2 0 0 0 0 - 14 11 1 0 0 0 0 -M END -> (1111) -1111 - -> (1111) -123 - -$$$$ -test3 - TestMolecule 3 - - 26 27 0 0 0 0 0 0 0 0 1 V2000 - 8.0184 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2232 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8059 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0184 -4.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4585 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5858 -7.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8059 -4.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2232 -8.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5858 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3810 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5858 -4.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8059 -2.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4585 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6481 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4585 -9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0184 -9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3810 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1837 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3810 -4.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0184 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6481 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8759 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4585 -10.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0184 -10.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8759 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2232 -11.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 2 1 0 0 0 0 - 9 6 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 7 1 0 0 0 0 - 13 5 2 0 0 0 0 - 14 5 1 0 0 0 0 - 15 8 1 0 0 0 0 - 16 8 1 0 0 0 0 - 17 9 1 0 0 0 0 - 18 10 1 0 0 0 0 - 19 11 1 0 0 0 0 - 20 12 1 0 0 0 0 - 21 13 1 0 0 0 0 - 22 14 2 0 0 0 0 - 23 15 1 0 0 0 0 - 24 16 1 0 0 0 0 - 25 22 1 0 0 0 0 - 26 24 1 0 0 0 0 - 26 23 1 0 0 0 0 - 25 21 2 0 0 0 0 -M END -> (1111) -1111 - -> (1111) -123 - -$$$$ -phenanzone - -ISIS- 3D - - 26 27 0 0 0 0 0 0 0 0 1 V2000 - 0.0250 1.3500 -0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0280 -0.0120 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2640 -0.4070 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0740 0.7460 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3090 1.8170 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2500 0.7680 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1250 2.1790 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1500 -0.9190 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5430 5.7950 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8330 4.9810 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4250 3.6620 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7230 3.1530 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4320 3.9740 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8430 5.2920 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5800 -1.4250 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9900 1.5400 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3480 2.8750 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8910 2.7360 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8520 -1.9540 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9570 -0.6600 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4930 -0.7990 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8590 6.8280 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3800 5.3780 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6530 3.0260 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8870 3.5810 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6180 5.9310 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 7 1 0 0 0 0 - 1 2 4 0 0 0 0 - 1 5 4 0 0 0 0 - 2 8 1 0 0 0 0 - 2 3 4 0 0 0 0 - 3 15 1 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 4 6 2 0 0 0 0 - 5 12 4 0 0 0 0 - 7 17 1 0 0 0 0 - 7 16 1 0 0 0 0 - 7 18 1 0 0 0 0 - 8 20 1 0 0 0 0 - 8 19 1 0 0 0 0 - 8 21 1 0 0 0 0 - 9 22 1 0 0 0 0 - 9 10 4 0 0 0 0 - 9 14 4 0 0 0 0 - 10 23 1 0 0 0 0 - 10 11 4 0 0 0 0 - 11 24 1 0 0 0 0 - 11 12 4 0 0 0 0 - 12 13 4 0 0 0 0 - 13 25 1 0 0 0 0 - 13 14 4 0 0 0 0 - 14 26 1 0 0 0 0 -M END - -$$$$ -antipyrin - -ISIS- 3D - - 26 27 0 0 0 0 0 0 0 0 1 V2000 - -0.0170 1.3940 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0020 -0.0040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0540 2.2380 -0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0710 2.1740 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4860 -0.7130 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5040 -0.6870 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6320 3.5310 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3930 1.8070 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6580 3.5220 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1770 1.7880 0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4660 -2.0940 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5210 -2.0680 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4680 4.7590 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0400 -2.7710 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8810 -0.1850 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8800 -0.1390 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0140 2.6830 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8400 1.2090 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3220 1.2100 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2710 4.3920 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8450 -2.6450 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9110 -2.6000 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8680 5.6500 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3290 4.7570 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8100 4.7580 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0550 -3.8510 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 4 0 0 0 0 - 1 4 4 0 0 0 0 - 1 3 4 0 0 0 0 - 2 5 4 0 0 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-CN3C(=O)CN=C(c1ccccc1)c2cc(Cl)ccc23 diazepam 97 32.67 -C=CCOc1ccccc1OCC(O)CNC(C)C oxprenolol 97 50.72 -Cc2cc(=O)n(c1ccccc1)n2C phenazone 97 26.94 -O=C3Nc1ccc(Cl)cc1C(c2ccccc2)=NC3O oxazepam 97 61.69 -C=CCc1ccccc1OCC(O)CNC(C)C alprenolol 96 41.49 -CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 practolol 95 70.59 -CC(C)NCC(O)COc1cccc2[nH]ccc12 pindolol 92 57.28 -O=C(O)c4cn(C1CC1)c3cc(N2CCNCC2)c(F)cc3c4=O ciprofloxacin 69 74.57 -Cc1ccccc1N3C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC3C metolazone 64 92.5 (+8.38 missed [S](-*)(-*)(=*)=*) -NCC1CCC(C(=O)O)CC1 tranexamic acid 55 63.32 -CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 atenolol 54 84.58 -CCN1CCCC1CNC(=O)c2cc(S(N)(=O)=O)ccc2OC sulpiride 36 101.73 (+8.38 missed [S](-*)(-*)(=*)=*) -OCC(O)C(O)C(O)C(O)CO mannitol 26 121.37 -O=C(O)P(=O)(O)O foscarnet 17 94.83 (+9,81 missed [P](-*)(-*)(=*)=*) -O=C(O)c3cc(N=Nc2ccc(S(=O)(=O)Nc1ccccn1)cc2)ccc3O sulfasalazine 12 141.32 (+8.38 missed [S](-*)(-*)(=*)=*) -O=C(O)c2cc(N=Nc1ccc(O)c(C(=O)O)c1)ccc2O olsalazine 2.3 139.78 -O=C(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO lactulose 0.6 197.36 -OCC3OC(OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O)C(O)C(O)C3O raffinose 0.3 268.68 diff --git a/java/resources/renumbered.sdf b/java/resources/renumbered.sdf deleted file mode 100644 index 32a9738..0000000 --- a/java/resources/renumbered.sdf +++ /dev/null @@ -1,120 +0,0 @@ -phenanzone.mol2 - -ISIS- 3D -null - 26 27 0 0 0 0 0 0 0 0 1 V2000 - 0.0250 1.3500 -0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0280 -0.0120 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2640 -0.4070 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0740 0.7460 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3090 1.8170 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2500 0.7680 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1250 2.1790 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1500 -0.9190 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5430 5.7950 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8330 4.9810 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4250 3.6620 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7230 3.1530 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 0 0 0 -M END - -$$$$ \ No newline at end of file diff --git a/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol b/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol deleted file mode 100644 index 0aca844..0000000 --- a/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol +++ /dev/null @@ -1,46 +0,0 @@ -2-phenylnaphtho[1,2-d][1,3]oxazole - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 19 22 0 0 0 0 0 0 0 0 1 V2000 - 27.8297 -11.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.8297 -12.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6372 -13.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4448 -12.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4448 -11.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6372 -10.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2523 -13.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9943 -12.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0730 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7615 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0730 -16.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6960 -16.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0075 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6306 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9421 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6306 -12.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0075 -12.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6960 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1083 -14.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 2 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 7 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 19 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 18 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 19 1 0 0 0 0 - 11 12 2 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 18 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/2H-chromen-2-one.mol b/java/resources/smartsEvaluation/2H-chromen-2-one.mol deleted file mode 100644 index 5043954..0000000 --- a/java/resources/smartsEvaluation/2H-chromen-2-one.mol +++ /dev/null @@ -1,28 +0,0 @@ -2H-chromen-2-one - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 11 12 0 0 0 0 0 0 0 0 1 V2000 - 15.3484 -4.8980 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 - 16.0134 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0134 -6.0498 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 - 17.3434 -3.7462 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 - 15.3484 -7.2016 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0 - 17.3434 -6.0498 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0 - 18.0084 -4.8980 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 - 18.0084 -2.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3384 -4.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3384 -2.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0034 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 4 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 9 1 0 0 0 0 - 8 10 2 0 0 0 0 - 9 11 2 0 0 0 0 - 10 11 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.mol b/java/resources/smartsEvaluation/3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.mol deleted file mode 100644 index df06e7e..0000000 --- a/java/resources/smartsEvaluation/3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.mol +++ /dev/null @@ -1,23 +0,0 @@ -3-hydroxy-4-iminocyclohexa-2,5-dien-1-one - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 9 9 0 0 0 0 0 0 0 0 1 V2000 - 16.6868 -5.8657 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8457 -4.6103 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4075 -6.0656 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8127 -3.6875 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8498 -4.2016 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6496 -5.1278 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4670 -6.3600 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3888 -6.9904 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3679 -6.8545 -1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 8 1 1 0 0 0 0 - 9 6 2 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol b/java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol deleted file mode 100644 index 2acceac..0000000 --- a/java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol +++ /dev/null @@ -1,23 +0,0 @@ -4-(methylimino)cyclohexa-2,5-dien-1-one - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 9 9 0 0 0 0 0 0 0 0 1 V2000 - 17.0888 -6.8970 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9513 -5.6389 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8764 -7.3987 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4666 -6.5683 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8439 -5.0005 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8479 -5.7083 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9567 -6.9496 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0430 -7.8213 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0621 -6.9571 -0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 8 1 1 0 0 0 0 - 9 6 2 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/4-chlorpyrimidin.mol b/java/resources/smartsEvaluation/4-chlorpyrimidin.mol deleted file mode 100644 index a1f088f..0000000 --- a/java/resources/smartsEvaluation/4-chlorpyrimidin.mol +++ /dev/null @@ -1,19 +0,0 @@ -4-chlorpyrimidin - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 7 7 0 0 0 0 0 0 0 0 1 V2000 - 12.4065 -4.8406 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4533 -6.0573 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4366 -4.2077 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4991 -4.7834 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5549 -6.0012 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5194 -6.6277 0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3923 -2.6943 0.3907 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 2 1 0 0 0 0 - 7 3 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol b/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol deleted file mode 100644 index 2473f33..0000000 --- a/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol +++ /dev/null @@ -1,25 +0,0 @@ -4-chlorpyrimidin_h - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 10 10 0 0 0 0 0 0 0 0 1 V2000 - 14.5058 -5.0464 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5546 -6.4262 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6762 -4.3264 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8812 -4.9799 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9301 -6.3597 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7596 -7.0792 0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6340 -2.6078 0.2781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6340 -4.5747 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7123 -6.9556 0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8018 -6.8316 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 2 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 1 1 0 0 0 0 - 9 2 1 0 0 0 0 - 10 5 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol b/java/resources/smartsEvaluation/5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol deleted file mode 100644 index 5a0d35f..0000000 --- a/java/resources/smartsEvaluation/5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol +++ /dev/null @@ -1,49 +0,0 @@ -5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 21 23 0 0 0 0 0 0 0 0 1 V2000 - 14.4588 -9.9742 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0084 -9.0071 0.1648 S 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9065 -7.4627 -0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8063 -7.8254 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6675 -7.1375 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1948 -8.7445 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7874 -6.5911 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8956 -4.9493 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6846 -4.3295 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3954 -3.9491 -1.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0849 -5.4216 -1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8313 -5.8972 -1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9739 -4.9793 -2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5343 -4.5242 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4972 -4.7288 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6782 -3.1645 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8767 -2.5753 -0.4658 P 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5866 -3.8311 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8387 -2.9265 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7675 -3.8872 -1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3640 -11.6660 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 5 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 7 1 0 0 0 0 - 13 12 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 5 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 14 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 15 1 0 0 0 0 - 19 18 1 0 0 0 0 - 19 17 1 0 0 0 0 - 1 2 1 0 0 0 0 - 20 9 1 0 0 0 0 - 21 1 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol b/java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol deleted file mode 100644 index c23c0da..0000000 --- a/java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol +++ /dev/null @@ -1,41 +0,0 @@ -5-cyclobutyl-2-cycloheptylphosphinane - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 17 19 0 0 0 0 0 0 0 0 1 V2000 - 11.5601 -7.2473 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9182 -5.7812 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8945 -6.3064 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0579 -5.1632 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1518 -6.8939 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9384 -7.7871 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1751 -6.6864 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6125 -7.4850 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6013 -8.5627 0.2967 P 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4289 -8.6482 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3401 -9.4580 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3497 -10.0100 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0690 -10.3513 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7372 -10.8208 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0702 -11.4419 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2826 -11.6494 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1815 -11.8748 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 6 1 0 0 0 0 - 10 9 1 0 0 0 0 - 10 8 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 12 1 0 0 0 0 - 15 13 1 0 0 0 0 - 16 14 1 0 0 0 0 - 17 16 1 0 0 0 0 - 17 15 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol b/java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol deleted file mode 100644 index 6f6efa2..0000000 --- a/java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol +++ /dev/null @@ -1,23 +0,0 @@ -6-iminocyclohexa-1,4-diene-1,3-diol - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 9 9 0 0 0 0 0 0 0 0 1 V2000 - 16.6868 -5.8657 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8457 -4.6103 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4075 -6.0656 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8127 -3.6875 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8498 -4.2016 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6496 -5.1278 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4670 -6.3600 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3888 -6.9904 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3679 -6.8545 -1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 8 1 1 0 0 0 0 - 9 6 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol b/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol deleted file mode 100644 index dcdd2f5..0000000 --- a/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol +++ /dev/null @@ -1,59 +0,0 @@ -8-amino-3H-phenoxazin-3-ol - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 26 28 0 0 0 0 0 0 0 0 1 V2000 - 16.8415 -3.7720 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1621 -4.9129 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6179 -3.5988 1.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5595 -4.5433 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1962 -5.8402 0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8956 -5.6437 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9131 -6.5367 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2428 -4.3348 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2609 -5.2278 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5962 -6.3278 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9197 -5.0165 1.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6484 -4.1408 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3892 -5.0377 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5065 -4.0278 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1387 -2.9584 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9047 -2.8440 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6402 -4.7288 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3144 -4.0532 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1539 -7.3305 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0016 -3.5417 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8866 -6.9719 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0839 -5.5356 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4680 -5.8534 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7493 -3.5846 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7634 -2.2697 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7828 -2.1002 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 5 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 4 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 7 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 2 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 1 1 0 0 0 0 - 17 14 1 0 0 0 0 - 18 17 1 0 0 0 0 - 19 7 1 0 0 0 0 - 20 8 1 0 0 0 0 - 21 10 1 0 0 0 0 - 22 11 1 0 0 0 0 - 23 13 1 0 0 0 0 - 24 14 1 0 0 0 0 - 25 15 1 0 0 0 0 - 26 16 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol b/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol deleted file mode 100644 index 949aa97..0000000 --- a/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol +++ /dev/null @@ -1,41 +0,0 @@ -8-amino-3H-phenoxazin-3-one - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 17 19 0 0 0 0 0 0 0 0 1 V2000 - 16.6868 -5.8657 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8457 -4.6103 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4075 -6.0656 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2465 -4.9240 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8127 -3.6875 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7171 -3.7269 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8801 -2.9037 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9789 -4.8871 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3559 -3.8400 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0668 -2.6003 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0367 -4.9626 0.4844 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1267 -5.7337 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8498 -4.2016 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6496 -5.1278 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4670 -6.3600 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3888 -6.9904 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3679 -6.8545 -1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 5 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 4 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 7 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 2 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 1 1 0 0 0 0 - 17 14 2 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol b/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol deleted file mode 100644 index a63ee84..0000000 --- a/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol +++ /dev/null @@ -1,39 +0,0 @@ -9,10-dihydroxyphenanthrene - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 16 18 0 0 0 0 0 0 0 0 1 V2000 - 30.1198 -12.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0621 -16.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0621 -24.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1198 -29.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0043 -29.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0043 -37.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9466 -41.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8889 -37.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8889 -29.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9466 -24.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9466 -16.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8889 -12.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8889 -4.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9466 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0043 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0043 -12.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 16 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 10 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 16 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/TEST_1.mol b/java/resources/smartsEvaluation/TEST_1.mol deleted file mode 100644 index 64363b1..0000000 --- a/java/resources/smartsEvaluation/TEST_1.mol +++ /dev/null @@ -1,31 +0,0 @@ -TEST_1 - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 13 13 0 0 0 0 0 0 0 0 1 V2000 - 3.9852 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1152 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2552 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2552 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3884 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5199 -0.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3864 -2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1152 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9852 -0.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8507 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8503 1.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9805 2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7205 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 4 0 0 0 0 - 9 1 4 0 0 0 0 - 1 10 1 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 1 0 0 0 0 - 4 8 4 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 8 9 4 0 0 0 0 - 10 11 1 0 0 0 0 - 10 13 2 0 0 0 0 - 11 12 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/TEST_1_H.mol b/java/resources/smartsEvaluation/TEST_1_H.mol deleted file mode 100644 index 4c514f4..0000000 --- a/java/resources/smartsEvaluation/TEST_1_H.mol +++ /dev/null @@ -1,40 +0,0 @@ -TEST_1_H - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 17 17 0 0 0 0 0 0 0 0 1 V2000 - 3.9852 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1152 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2552 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2552 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3884 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5199 -0.7474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.3864 -2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1152 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9852 -0.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8507 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8503 1.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9805 2.2448 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.7205 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1125 1.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3351 0.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1125 -2.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7115 2.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 4 0 0 0 0 - 9 1 4 0 0 0 0 - 1 10 1 0 0 0 0 - 2 3 4 0 0 0 0 - 2 14 1 0 0 0 0 - 3 4 4 0 0 0 0 - 3 15 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 8 4 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 8 9 4 0 0 0 0 - 8 16 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 13 2 0 0 0 0 - 11 12 1 0 0 0 0 - 11 17 1 0 0 0 0 -M END -$$$$ diff --git a/java/resources/smartsEvaluation/TEST_2.mol b/java/resources/smartsEvaluation/TEST_2.mol deleted file mode 100644 index b4f0bb5..0000000 --- a/java/resources/smartsEvaluation/TEST_2.mol +++ /dev/null @@ -1,36 +0,0 @@ -TEST_2 - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 15 16 0 0 0 0 0 0 0 0999V2000 - 14.0242 -6.4270 0.0000 P 0 0 0 1 0 0 1 0 0 0 0 0 - 14.0242 -5.1384 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0 - 12.7356 -6.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0242 -7.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3129 -6.4270 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 - 15.9572 -5.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9572 -7.5430 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 - 17.2458 -5.3110 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 - 15.3129 -8.6590 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0 - 17.2458 -7.5430 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0 - 17.8901 -6.4270 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 - 17.8901 -4.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1788 -6.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1788 -4.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8231 -5.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 7 9 2 0 0 0 0 - 7 10 1 0 0 0 0 - 8 11 2 0 0 0 0 - 8 12 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 13 1 0 0 0 0 - 12 14 2 0 0 0 0 - 13 15 2 0 0 0 0 - 14 15 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/TEST_3.mol b/java/resources/smartsEvaluation/TEST_3.mol deleted file mode 100644 index 8ae9ba8..0000000 --- a/java/resources/smartsEvaluation/TEST_3.mol +++ /dev/null @@ -1,41 +0,0 @@ -TEST_3 - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 17 19 0 0 0 0 0 0 0 0999V2000 - 0.0021 -0.0041 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0 - -0.0144 1.2129 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 - 1.2363 1.9914 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 - -1.1838 1.8973 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0 - 1.1895 3.2632 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 - 2.4979 1.4237 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 - -1.2660 3.0272 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 - -0.0979 3.7491 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 - 2.6117 1.1165 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 - 3.5742 1.1891 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 - -2.4855 3.4804 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 - -0.1779 4.9167 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 - 3.7890 0.5876 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 - 4.7464 0.6598 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 - -2.5381 4.6346 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 - -1.3930 5.3460 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 - 4.8552 0.3624 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 9 4 0 0 0 0 - 6 10 4 0 0 0 0 - 7 11 4 0 0 0 0 - 7 8 4 0 0 0 0 - 8 12 4 0 0 0 0 - 9 13 4 0 0 0 0 - 10 14 4 0 0 0 0 - 11 15 4 0 0 0 0 - 12 16 4 0 0 0 0 - 13 17 4 0 0 0 0 - 14 17 4 0 0 0 0 - 15 16 4 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/ab_unsat_carbonyl.mol b/java/resources/smartsEvaluation/ab_unsat_carbonyl.mol deleted file mode 100644 index 67ab7fd..0000000 --- a/java/resources/smartsEvaluation/ab_unsat_carbonyl.mol +++ /dev/null @@ -1,16 +0,0 @@ -ab_unsat_carbonyl - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 6 5 0 0 0 0 0 0 0 0 1 V2000 - -0.0180 1.0970 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1070 1.7400 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2490 3.1690 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2890 3.9340 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6340 3.7420 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3500 1.7460 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 4 2 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol b/java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol deleted file mode 100644 index 05db536..0000000 --- a/java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol +++ /dev/null @@ -1,32 +0,0 @@ -ab_unsat_carbonyl_h - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 14 13 0 0 0 0 0 0 0 0 1 V2000 - 15.0105 -5.3202 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1808 -4.7218 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2843 -3.2566 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2980 -2.5681 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6207 -2.6145 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7424 -4.5178 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0800 -6.3164 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9519 -5.3483 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7554 -2.5498 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6417 -1.6981 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3492 -3.1709 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3575 -4.2743 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0796 -5.0652 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9533 -3.6845 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 4 2 0 0 0 0 - 7 1 1 0 0 0 0 - 8 2 1 0 0 0 0 - 9 5 1 0 0 0 0 - 10 5 1 0 0 0 0 - 11 5 1 0 0 0 0 - 12 6 1 0 0 0 0 - 13 6 1 0 0 0 0 - 14 6 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/actinides.mol b/java/resources/smartsEvaluation/actinides.mol deleted file mode 100644 index a92d50f..0000000 --- a/java/resources/smartsEvaluation/actinides.mol +++ /dev/null @@ -1,53 +0,0 @@ -actinides - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 21 26 0 0 0 0 0 0 0 0 2 V2000 - 17.7518 -1.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8648 -3.2578 0.0000 Np 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9341 -3.4481 0.0000 Ac 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9341 -4.5662 0.0000 Am 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1165 -5.6922 0.0000 Md 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8056 -5.6922 0.0000 No 0 5 0 0 0 0 0 0 0 0 0 0 - 12.8056 -4.5662 0.0000 Cm 0 5 0 0 0 0 0 0 0 0 0 0 - 12.9959 -3.4481 0.0000 Th 0 5 0 0 0 0 0 0 0 0 0 0 - 14.6770 -3.4481 0.0000 Pa 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8673 -4.5662 0.0000 Bk 0 5 0 0 0 0 0 0 0 0 0 0 - 14.8673 -5.5099 0.0000 Lr 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3660 -3.4481 0.0000 U 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1757 -4.3838 0.0000 Cf 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0472 -4.3838 0.0000 Es 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5459 -3.0675 0.0000 Pu 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7363 -4.3838 0.0000 Fm 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5532 -2.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7043 -1.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9759 -5.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8673 -1.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3854 -7.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 8 7 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 10 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 9 10 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 2 14 1 0 0 0 0 - 2 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 15 16 1 0 0 0 0 - 17 3 1 0 0 0 0 - 18 15 1 0 0 0 0 - 19 16 1 0 0 0 0 - 20 9 1 0 0 0 0 - 21 11 1 0 0 0 0 -M CHG 4 6 -1 7 -1 8 -1 10 -1 -M END diff --git a/java/resources/smartsEvaluation/alkali_elements.mol b/java/resources/smartsEvaluation/alkali_elements.mol deleted file mode 100644 index ea0c7ea..0000000 --- a/java/resources/smartsEvaluation/alkali_elements.mol +++ /dev/null @@ -1,17 +0,0 @@ -alkali_elements - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 4.7880 -3.8887 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5867 -3.5847 0.0000 Na 0 5 0 0 0 0 0 0 0 0 0 0 - 8.9807 -3.5847 0.0000 K 0 5 0 0 0 0 0 0 0 0 0 0 - 11.9700 -3.5847 0.0000 Rb 0 5 0 0 0 0 0 0 0 0 0 0 - 14.9593 -3.8887 0.0000 Cs 0 5 0 0 0 0 0 0 0 0 0 0 - 17.0493 -3.8887 0.0000 Fr 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 -M CHG 4 2 -1 3 -1 4 -1 5 -1 -M END diff --git a/java/resources/smartsEvaluation/boron_group.mol b/java/resources/smartsEvaluation/boron_group.mol deleted file mode 100644 index 482e7a7..0000000 --- a/java/resources/smartsEvaluation/boron_group.mol +++ /dev/null @@ -1,15 +0,0 @@ -boron_group - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 7.1820 -3.8887 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6767 -3.8887 0.0000 Al 0 3 0 0 0 0 0 0 0 0 0 0 - 11.0707 -3.8887 0.0000 Ga 0 3 0 0 0 0 0 0 0 0 0 0 - 14.3640 -3.8887 0.0000 In 0 3 0 0 0 0 0 0 0 0 0 0 - 17.0493 -3.8887 0.0000 Tl 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 -M CHG 3 2 1 3 1 4 1 -M END diff --git a/java/resources/smartsEvaluation/butan.mol b/java/resources/smartsEvaluation/butan.mol deleted file mode 100644 index e881f05..0000000 --- a/java/resources/smartsEvaluation/butan.mol +++ /dev/null @@ -1,12 +0,0 @@ -butan - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 5.1807 -5.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4100 -4.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0693 -6.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8047 -4.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/butene.mol b/java/resources/smartsEvaluation/butene.mol deleted file mode 100644 index 94a6355..0000000 --- a/java/resources/smartsEvaluation/butene.mol +++ /dev/null @@ -1,12 +0,0 @@ -butene - -ISIS- 2D - - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 17.9805 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5581 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2325 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8035 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/cis_butene.mol b/java/resources/smartsEvaluation/cis_butene.mol deleted file mode 100644 index cc7f500..0000000 --- a/java/resources/smartsEvaluation/cis_butene.mol +++ /dev/null @@ -1,12 +0,0 @@ -cis-butene - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 16.8836 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2185 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8885 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2235 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/di_halogen_ethyl.mol b/java/resources/smartsEvaluation/di_halogen_ethyl.mol deleted file mode 100644 index 3bee9c2..0000000 --- a/java/resources/smartsEvaluation/di_halogen_ethyl.mol +++ /dev/null @@ -1,42 +0,0 @@ -di_halogen_ethyl - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 19 18 0 0 0 0 0 0 0 0 1 V2000 - 6.2827 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3727 -9.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2720 -7.7773 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0813 -11.9700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4860 -5.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1607 -4.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5867 -15.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3727 -14.9593 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0600 -3.2933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4647 -6.8780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5867 -17.0493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7667 -10.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4753 -17.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4647 -15.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9593 -16.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8587 -15.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1627 -13.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7580 -16.7580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3533 -14.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 6 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 2 1 0 0 0 0 - 13 7 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 16 1 0 0 0 0 - 19 16 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/earth_alkanline.mol b/java/resources/smartsEvaluation/earth_alkanline.mol deleted file mode 100644 index 7b31a0d..0000000 --- a/java/resources/smartsEvaluation/earth_alkanline.mol +++ /dev/null @@ -1,12 +0,0 @@ -earth_alkanline - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 6 0 0 0 0 0 0 0 0 0 2 V2000 - 6.2827 -3.5847 0.0000 Be 0 2 0 0 0 0 0 0 0 0 0 0 - 8.0813 -3.5847 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 - 9.8800 -3.5847 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 - 11.9700 -3.5847 0.0000 Sr 0 2 0 0 0 0 0 0 0 0 0 0 - 13.7687 -3.5847 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 - 15.8587 -3.5847 0.0000 Ra 0 2 0 0 0 0 0 0 0 0 0 0 -M CHG 6 1 2 2 2 3 2 4 2 5 2 6 2 -M END diff --git a/java/resources/smartsEvaluation/ethan.mol b/java/resources/smartsEvaluation/ethan.mol deleted file mode 100644 index 49fd26b..0000000 --- a/java/resources/smartsEvaluation/ethan.mol +++ /dev/null @@ -1,8 +0,0 @@ -ethan - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 2 1 0 0 0 0 0 0 0 0 1 V2000 - 6.9667 -5.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0193 -5.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/evaluation.txt b/java/resources/smartsEvaluation/evaluation.txt deleted file mode 100644 index 6e7eec7..0000000 --- a/java/resources/smartsEvaluation/evaluation.txt +++ /dev/null @@ -1,130 +0,0 @@ -#################################################################################################################### -# SMARTS evaluation definitions: -# SMARTSpattern SMARTSdescription moleculeList -# -# where moleculeList can be of type: -# mol1 mol2 mol3 which means that this SMARTSpattern should NOT occure in these molecules -# mol1#1#5#22 which means that this SMARTSpattern should occure at atoms 1,5 and 22 of this molecule -# mol1#1 mol2#8 which means that this SMARTSpattern should occure at molecule1/atom 1 and molecule2/atom 8 -# mol1#1 mol2 which means that this SMARTSpattern should occure at molecule1/atom 1 and NOT in molecule2 -# mol1#-1 mol2#-1 which means that this SMARTSpattern should occure at molecule1 and in molecule2, in both with undefined atom positions -# mol1#-1 mol2 which means that this SMARTSpattern should occure at molecule1 and NOT in molecule2 -# -#################################################################################################################### -############################### -## cis/trans detection -############################### -CC=CC a_carbon_in_abcd_with_trans butene#1#4 trans-butene#1#4 cis-butene#1#4 -C\C=C/C a_carbon_in_abcd_with_trans butene trans-butene -C/C=C\C a_carbon_in_abcd_with_trans butene trans-butene -C/C=C/C a_carbon_in_abcd_with_trans butene trans-butene#1#4 -C/?C=C/?C a_carbon_in_abcd_with_trans butene#1#4 trans-butene#1#4 -C\C=C\C a_carbon_in_abcd_with_cis butene cis-butene -C/C=C/C a_carbon_in_abcd_with_cis butene cis-butene -C/C=C\C a_carbon_in_abcd_with_cis butene cis-butene#1 -C\C=C/C a_carbon_in_abcd_with_cis butene cis-butene#4 -C/?C=C\?C a_carbon_in_abcd_with_cis butene#1#4 cis-butene#1 -C\?C=C/?C a_carbon_in_abcd_with_cis butene#1#4 cis-butene#4 -# this can not be found for MDL SDF import, because JOELib's auto-assign method assign C/C=C/C !!! -C\C=C\C a_carbon_in_abcd_with_trans butene trans-butene -############################### -## misc -############################### -[#8][#1] hydroxy_group_explicit_h 8-amino-3H-phenoxazin-3-ol#17 -[#8;H1] hydroxy_group 8-amino-3H-phenoxazin-3-ol#17 6-iminocyclohexa-1,4-diene-1,3-diol#4#9 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#1 -[*;!#6;r3] heteroatoms_in_3-ring 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#10 -[*;r3] 3_ring 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#8#9#10 -[*;r4] 4_ring 5-cyclobutyl-2-cycloheptylphosphinane#1#2#3#4 -[*;r7] 7_ring 5-cyclobutyl-2-cycloheptylphosphinane#11#12#13#14#15#16#17 -[*;!#6;r6] hetero_in_6-ring 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#17#18 -[#7;!#6;r6] N_in_6-ring 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#18 -[#15;!#6;r6] P_in_6-ring 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#17 -[*;!#6;H1] het_atoms_with_H 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#1#10#18#17 -[#7][#1] N_explicit_h 8-amino-3H-phenoxazin-3-ol#11 8-amino-3H-phenoxazin-3-one#11 -[#7]:c N_in_aromatic_bonds_with_C pyridine#6 8-amino-3H-phenoxazin-3-one#3 -[n] aromatic_N pyridine#6 -[a] aromatic pyridine#1#2#3#4#5#6 8-amino-3H-phenoxazin-3-one#1#2#3#4#5#6#7#8#9#10#13#14#15#16 -[a] aromatic pyridine#-1 8-amino-3H-phenoxazin-3-one#-1 phenol#-1 -*@*!@*@* ring_nbr_of_non-ring_bonds_that_connect_rings 5-cyclobutyl-2-cycloheptylphosphinane#1#4#6#7#8#9#12#13 -[*;r]!@[*;r] non-ring_bonds_that_connect_rings 5-cyclobutyl-2-cycloheptylphosphinane#3#5#10#11 -O!:a:a O_in_non-aromatic_bonds_to_an_a phenol#7 8-amino-3H-phenoxazin-3-one#17 -[*;!#6;!#1]~[*;!#6;!#1] het-het_bonds 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#1#2#3 8-amino-3H-phenoxazin-3-ol -[*;!#6;!#1]~[*;!#6;!#1] het-het_bonds {(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium#2#3#4#5#6#7#12#13#14#15 -[O]-[O] peroxide_NoKey peroxide#1#2 -[OH1]-[OH1] hydroperoxide_NoKey peroxide#1#2 -[*;r4] atoms_in_4_ring_Key11 {[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol#1#2#3#4 -[#7](~[#8])(~[#6])~[#6] N_connected_to_1_O_and_2_C_Key13 {[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol#5 -[#16]-[#16] S_atoms_in_S-S_groups_Key14 {[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol#8#9 -[#6](~[#8])(~[#8])~[#8] C_connected_to_3_O_Key15 {[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol#10 -[*;!#6;!#1;r3] heteroatoms_in_3-membered_rings_Key16 {[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol#15#16 -############################### -## ALTANA Pharma, Germany Tests -############################### -[#6][NH][OH,O-] hydroxylamin hydroxylamin#1 TEST_1#10 -[#6][NH][OH,O-] hydroxylamin hydroxylamin_H#1 TEST_1_H#10 -[*;!#1;!#5;!#6;!#14;!#7;!#15;!#8;!#16;!#9;!#17;!#35;!#53] metal hydroxylamin phenol pyridine 5-cyclobutyl-2-cycloheptylphosphinane 8-amino-3H-phenoxazin-3-ol -[#1] explicit_hydrogen water#2#3 -[OH2] water water#1 -[*;!#1] all_except_hydrogen water#1 8-amino-3H-phenoxazin-3-ol#1#2#3#4#5#6#7#8#9#10#11#13#14#15#16#17 -O=[$(C);$(C-[*!r!N!O])]-[$(C);$(C-[*!r!N!O!S])]=[$(C);$(C-[*!r!N!O!S])] ab_unsat_carbonyl ab_unsat_carbonyl_h#4 -O=[$(C);$(C-[*!r!N!O])]-[$(C);$(C-[*!r!N!O!S])]=[$(C);$(C-[*!r!N!O!S])] ab_unsat_carbonyl ab_unsat_carbonyl#4 -[#6]1(~[*!r!G7])~[#6]([*!r!G7])~[#6](~[G7])~[#7]~[#6](~[#7]1)[*!r!G7] pyrimidin_derivat_with_nonHalogen_at_2_5_6_and_halogen_at_4_explicit_nbr pyrimidin_derivat#2 -C[$([CH1]),$(CC)]([G7])([G7]) di_halogen_ethyl_connected_to_H_or_C di_halogen_ethyl#1#5#13 -[$([#6]);$(*~[*!r!G7]),$([*!H0])]1~[$([#6]);$(*~[*!r!G7]),$([*!H0])]~[#6](~[G7])~[#7]~[$([#6]);$(*~[*!r!G7]),$([*!H0])]~[#7]1 pyrimidin_derivat_with_nonHalogen_at_2_5_6_and_halogen_at_4_h_allowed pyrimidin_derivat#2 4-chlorpyrimidin#2 -[$(c);$(*~[*!r!G7]),$([*!H0])]1~[$(c);$(*~[*!r!G7]),$([*!H0])]~c(~[G7])~n~[$([c]);$(*~[*!r!G7]),$([*!H0])]~n1 pyrimidin_with_nonHalogen_at_2_5_6_and_halogen_at_4_h_allowed pyrimidin_derivat#2 4-chlorpyrimidin#2 -[*!r!G7,#1] notHalogenOrH 4-chlorpyrimidin 4-chlorpyrimidin_h#8#9#10 -[$(C);!$(C~[*;R,N,O])] Knock65CNonRNO knockout65#1 -############################### -#### recognize explicite hydrogens flag : FALSE #### -# joelib.smarts.ParseSmart.ParseSmart.anyRecognizesExpliciteHydrogens=false -* all_atoms hydroxylamin_H#1#2#3#4 -#### recognize explicite hydrogens flag :TRUE #### -# joelib.smarts.ParseSmart.ParseSmart.anyRecognizesExpliciteHydrogens=true -#* all_atoms hydroxylamin_H#1#2#3#4#5#6#7#8#9#10#11 -############################### -############################### -## Stephen Jelfs -############################### -[CH3Q1] terminal_methyl ethan#1#2 -[CH3Q1] terminal_methyl propan#1#3 -[CH3Q1] terminal_methyl butan#1#4 -[CH3]C terminal_ethyl ethan#1#2 -[CH3]C terminal_ethyl propan#1#3 -[CH3]C terminal_ethyl butan#1#4 -############################### -############################### -## aromaticity model -############################### -### inner ring problem -[a] aromatic pyrene-4,5-diol#2#3#5#6#7#8#9#10#11#12#13#14#15#16#17#18 -[a] aromatic 9,10-dihydroxyphenanthrene#2#3#5#6#7#8#9#10#11#12#13#14#15#16 -###misc -c1ccc2c(c1)C=CC(=O)O2 2H-chromen-2-one TEST_3 -*!@* 2H-chromen-2-one TEST_3#1#2#3#6 -[#6rQ3]=!@[!#6] 2H-chromen-2-one TEST_3#2 -c1ccc2c(c1)C=CC(=O)O2 2H-chromen-2-one TEST_2 -c1ccc2c(c1)C=CC(=O)O2 2H-chromen-2-one 2H-chromen-2-one -c1ccc2ocnc2c1 c1ccc2ocnc2c1 2-phenylnaphtho[1,2-d][1,3]oxazole#13 -############################### -## RECAP-SMARTS pattern -############################### -[$([NX3]~*);!$([NX3]C=[G6]);!$([NX3]S(=O)=O)]~* amine-bond recap#1#7 -[$([OD2;H0](C)C);!$([OD2](*)C=O)] etherO-bond recap#8 -[NX4]~* quatN-bond recap#11 -n-C nC-bond recap#19 -c-c biphenyl-bond recap#25#26 -[$([NX3]C=[G6]);!$([NX3]C(=O)[NX3])]C=O amideN-bond recap#35#56 -[OD2]C=O esterO-bond recap#42 -[NX3]C(=O)[NX3] ureaC-bond recap#47#49 -C=C olefin-bond recap#52#53 -[N;r6]([C;r6]=O)C lactamN-bond recap#56 -[NX3]S(=O)=O sulphonamide-bond recap#65 -############################### -## groups -############################### -[#89,#90,#91,#92,#93,#94,#95,#96,#97,#98,#99,#100,#101,#102,#103] Actinides_Key4 actinides#2#3#4#5#6#7#8#9#10#11#12#13#14#15#16 -[#57,#58,#59,#60,#61,#62,#63,#64,#65,#66,#67,#68,#69,#70,#71] Lanthanides_Key6 lanthanides#1#2#3#4#5#6#7#8#9#10#11#12#13#14#15 lanthanides2#1#2#3#4#5#6#7#8#9#10#11#12#13#14#15 -[#4,#12,#20,#38,#56,#88] alkaline_earth_elements_Key10 earth_alkanline#1#2#3#4#5#6 -[#5,#13,#31,#49,#81] group_IIIA_elements_Key18 boron_group#1#2#3#4#5 -[#3,#11,#19,#37,#55,#87] alkali_(group_IA)_elements_Key35 alkali_elements#1#2#3#4#5#6 -[#2,#10,#18,#36,#54,#85,#86] other_elements_(He,Ne,Ar,Kr,Xe,Rn,At)_Key44 he_group#1#2#3#4#5#6 diff --git a/java/resources/smartsEvaluation/he_group.mol b/java/resources/smartsEvaluation/he_group.mol deleted file mode 100644 index 1e31a76..0000000 --- a/java/resources/smartsEvaluation/he_group.mol +++ /dev/null @@ -1,11 +0,0 @@ -he_group - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 6 0 0 0 0 0 0 0 0 0 1 V2000 - 5.6873 -5.9787 0.0000 He 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3727 -5.9787 0.0000 Ne 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0707 -5.9787 0.0000 Ar 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7687 -5.6873 0.0000 Kr 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8587 -5.6873 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1520 -5.6873 0.0000 Rn 0 0 0 0 0 0 0 0 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/hydroxylamin.mol b/java/resources/smartsEvaluation/hydroxylamin.mol deleted file mode 100644 index ff13a0f..0000000 --- a/java/resources/smartsEvaluation/hydroxylamin.mol +++ /dev/null @@ -1,12 +0,0 @@ -hydroxylamin - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 6.5867 -8.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6873 -6.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3727 -8.3727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8800 -8.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 3 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/hydroxylamin_H.mol b/java/resources/smartsEvaluation/hydroxylamin_H.mol deleted file mode 100644 index 7e28ce7..0000000 --- a/java/resources/smartsEvaluation/hydroxylamin_H.mol +++ /dev/null @@ -1,27 +0,0 @@ -hydroxylamin_H - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 11 10 0 0 0 0 0 0 0 0 1 V2000 - 6.5867 -8.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6873 -6.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3727 -8.3727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8800 -8.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2741 -8.9255 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3452 -8.7998 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6095 -7.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9427 -6.2965 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9426 -6.2968 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4318 -7.7810 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0194 -9.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 4 3 1 0 0 0 0 - 3 10 1 0 0 0 0 - 4 11 1 0 0 0 0 -M END -$$$$ diff --git a/java/resources/smartsEvaluation/knockout65.mol b/java/resources/smartsEvaluation/knockout65.mol deleted file mode 100644 index 73d4612..0000000 --- a/java/resources/smartsEvaluation/knockout65.mol +++ /dev/null @@ -1,29 +0,0 @@ -knockout65 - MOE2002 2D - - 12 11 0 0 0 0 0 0 0 0 1 V2000 - -0.6310 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0480 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1930 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0450 -0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8720 1.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3760 0.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3760 1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6380 1.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6100 -0.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1080 -1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6190 -0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6410 -1.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 8 2 0 0 0 0 - 3 9 1 0 0 0 0 - 4 12 3 0 0 0 0 - 5 7 1 0 0 0 0 - 5 6 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 10 1 0 0 0 0 -M END -$$$$ diff --git a/java/resources/smartsEvaluation/lanthanides.mol b/java/resources/smartsEvaluation/lanthanides.mol deleted file mode 100644 index 3d7984a..0000000 --- a/java/resources/smartsEvaluation/lanthanides.mol +++ /dev/null @@ -1,48 +0,0 @@ -lanthanides - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 18 24 0 0 0 0 0 0 0 0 2 V2000 - 3.5847 -3.5847 0.0000 La 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2933 -5.3833 0.0000 Tb 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6873 -3.5847 0.0000 Ce 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6873 -5.3833 0.0000 Dy 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0813 -3.5847 0.0000 Pr 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7773 -5.3833 0.0000 Ho 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1713 -3.5847 0.0000 Nd 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1713 -5.3833 0.0000 Er 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5653 -3.5847 0.0000 Pm 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5653 -5.3833 0.0000 Tm 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9593 -3.2933 0.0000 Sm 0 5 0 0 0 0 0 0 0 0 0 0 - 15.5547 -5.3833 0.0000 Yb 0 5 0 0 0 0 0 0 0 0 0 0 - 17.0493 -2.9893 0.0000 Eu 0 5 0 0 0 0 0 0 0 0 0 0 - 18.2527 -5.0920 0.0000 Lu 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4433 -2.9893 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6980 -2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0900 -5.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2420 -2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 6 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 8 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 10 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 1 1 0 0 0 0 - 17 2 1 0 0 0 0 - 18 15 1 0 0 0 0 -M CHG 3 11 -1 12 -1 13 -1 -M END diff --git a/java/resources/smartsEvaluation/lanthanides2.mol b/java/resources/smartsEvaluation/lanthanides2.mol deleted file mode 100644 index fa23d8c..0000000 --- a/java/resources/smartsEvaluation/lanthanides2.mol +++ /dev/null @@ -1,22 +0,0 @@ -lanthanides2 - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 15 0 0 0 0 0 0 0 0 0 3 V2000 - 3.5847 -3.5847 0.0000 La 0 1 0 0 0 0 0 0 0 0 0 0 - 5.6873 -3.5847 0.0000 Ce 0 1 0 0 0 0 0 0 0 0 0 0 - 8.0813 -3.5847 0.0000 Pr 0 1 0 0 0 0 0 0 0 0 0 0 - 10.1713 -3.5847 0.0000 Nd 0 1 0 0 0 0 0 0 0 0 0 0 - 12.5653 -3.5847 0.0000 Pm 0 1 0 0 0 0 0 0 0 0 0 0 - 14.9593 -3.2933 0.0000 Sm 0 2 0 0 0 0 0 0 0 0 0 0 - 17.0493 -2.9893 0.0000 Eu 0 2 0 0 0 0 0 0 0 0 0 0 - 19.4433 -2.9893 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 - 3.2933 -5.3833 0.0000 Tb 0 1 0 0 0 0 0 0 0 0 0 0 - 5.6873 -5.3833 0.0000 Dy 0 1 0 0 0 0 0 0 0 0 0 0 - 7.7773 -5.3833 0.0000 Ho 0 1 0 0 0 0 0 0 0 0 0 0 - 10.1713 -5.3833 0.0000 Er 0 1 0 0 0 0 0 0 0 0 0 0 - 12.5653 -5.3833 0.0000 Tm 0 1 0 0 0 0 0 0 0 0 0 0 - 15.5547 -5.3833 0.0000 Yb 0 2 0 0 0 0 0 0 0 0 0 0 - 18.2527 -5.0920 0.0000 Lu 0 1 0 0 0 0 0 0 0 0 0 0 -M CHG 8 1 3 2 3 3 3 4 3 5 3 6 2 7 2 8 3 -M CHG 7 9 3 10 3 11 3 12 3 13 3 14 2 15 3 -M END diff --git a/java/resources/smartsEvaluation/peroxide.mol b/java/resources/smartsEvaluation/peroxide.mol deleted file mode 100644 index 86b6725..0000000 --- a/java/resources/smartsEvaluation/peroxide.mol +++ /dev/null @@ -1,10 +0,0 @@ -peroxide - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 3 2 0 0 0 0 0 0 0 0 1 V2000 - 6.8780 -8.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4753 -8.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6660 -6.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/phenol.mol b/java/resources/smartsEvaluation/phenol.mol deleted file mode 100644 index 7dbb177..0000000 --- a/java/resources/smartsEvaluation/phenol.mol +++ /dev/null @@ -1,19 +0,0 @@ -phenol - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 7 7 0 0 0 0 0 0 0 0 1 V2000 - 6.5867 -6.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5867 -8.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4860 -5.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8800 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8800 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9807 -10.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2720 -12.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 2 6 1 0 0 0 0 - 7 6 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/propan.mol b/java/resources/smartsEvaluation/propan.mol deleted file mode 100644 index c922539..0000000 --- a/java/resources/smartsEvaluation/propan.mol +++ /dev/null @@ -1,10 +0,0 @@ -propan - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 3 2 0 0 0 0 0 0 0 0 1 V2000 - 6.3713 -6.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9047 -5.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4380 -7.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/pyrene-4,5-diol.mol b/java/resources/smartsEvaluation/pyrene-4,5-diol.mol deleted file mode 100644 index 28363fc..0000000 --- a/java/resources/smartsEvaluation/pyrene-4,5-diol.mol +++ /dev/null @@ -1,44 +0,0 @@ -pyrene-4,5-diol - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 18 21 0 0 0 0 0 0 0 0 1 V2000 - 11.0010 -19.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2430 -16.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0010 -12.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5170 -12.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2430 -8.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0010 -4.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2430 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7270 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9690 -4.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4530 -4.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6950 -8.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4530 -12.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6950 -16.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4530 -19.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9690 -19.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7270 -16.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9690 -12.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7270 -8.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 16 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 18 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 18 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 12 13 1 0 0 0 0 - 12 17 1 0 0 0 0 - 13 14 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/pyridine.mol b/java/resources/smartsEvaluation/pyridine.mol deleted file mode 100644 index 203b9c9..0000000 --- a/java/resources/smartsEvaluation/pyridine.mol +++ /dev/null @@ -1,17 +0,0 @@ -pyridine - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 6 6 0 0 0 0 0 0 0 0 1 V2000 - 7.4860 -5.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1820 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5760 -4.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3747 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3747 -8.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9807 -10.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 2 2 0 0 0 0 - 6 5 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/pyrimidin_derivat.mol b/java/resources/smartsEvaluation/pyrimidin_derivat.mol deleted file mode 100644 index 318bff6..0000000 --- a/java/resources/smartsEvaluation/pyrimidin_derivat.mol +++ /dev/null @@ -1,78 +0,0 @@ -pyrimidin_derivat - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 36 37 0 0 0 0 0 0 0 0 1 V2000 - 10.4712 -7.4050 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5243 -8.7857 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6401 -6.6868 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8459 -7.3401 0.2348 N 0 0 0 0 0 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-trans-butene - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 16.8848 -2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2197 -3.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8896 -3.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2246 -4.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/water.mol b/java/resources/smartsEvaluation/water.mol deleted file mode 100644 index 56d3b4e..0000000 --- a/java/resources/smartsEvaluation/water.mol +++ /dev/null @@ -1,10 +0,0 @@ -water - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 3 2 0 0 0 0 0 0 0 0 1 V2000 - 10.4753 -7.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9700 -7.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6767 -7.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 -M END diff --git a/java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol b/java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol deleted file mode 100644 index 5ccc44d..0000000 --- a/java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol +++ /dev/null @@ -1,35 +0,0 @@ -{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 15 14 0 0 0 0 0 0 0 0 2 V2000 - 13.3074 -7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6151 -7.5367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2690 -9.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2690 -5.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6536 -9.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3074 -12.1999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6536 -14.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6536 -5.2051 0.0000 C 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