From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 20 Feb 2012 14:45:20 +0100 Subject: Added pc descriptor calc service --- 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 insertions(+) create mode 100644 java/resources/CML2SDF.sdf create mode 100644 java/resources/aspirin2D.mol create mode 100644 java/resources/aspirin2D.numeric.mol create mode 100644 java/resources/aspirin3D.mol create mode 100644 java/resources/cis_butene.mol create mode 100644 java/resources/contigous.mol create mode 100644 java/resources/hexamethylbenzen.mol create mode 100644 java/resources/logP.mr.txt create mode 100644 java/resources/multiple.mol create mode 100644 java/resources/patty.txt create mode 100644 java/resources/psa.txt create mode 100644 java/resources/renumbered.sdf create mode 100644 java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol create mode 100644 java/resources/smartsEvaluation/2H-chromen-2-one.mol create mode 100644 java/resources/smartsEvaluation/3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.mol create mode 100644 java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol create mode 100644 java/resources/smartsEvaluation/4-chlorpyrimidin.mol create mode 100644 java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol create mode 100644 java/resources/smartsEvaluation/5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol create mode 100644 java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol create mode 100644 java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol create mode 100644 java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol create mode 100644 java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol create mode 100644 java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol create mode 100644 java/resources/smartsEvaluation/TEST_1.mol create mode 100644 java/resources/smartsEvaluation/TEST_1_H.mol create mode 100644 java/resources/smartsEvaluation/TEST_2.mol create mode 100644 java/resources/smartsEvaluation/TEST_3.mol create mode 100644 java/resources/smartsEvaluation/ab_unsat_carbonyl.mol create mode 100644 java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol create mode 100644 java/resources/smartsEvaluation/actinides.mol create mode 100644 java/resources/smartsEvaluation/alkali_elements.mol create mode 100644 java/resources/smartsEvaluation/boron_group.mol create mode 100644 java/resources/smartsEvaluation/butan.mol create mode 100644 java/resources/smartsEvaluation/butene.mol create mode 100644 java/resources/smartsEvaluation/cis_butene.mol create mode 100644 java/resources/smartsEvaluation/di_halogen_ethyl.mol create mode 100644 java/resources/smartsEvaluation/earth_alkanline.mol create mode 100644 java/resources/smartsEvaluation/ethan.mol create mode 100644 java/resources/smartsEvaluation/evaluation.txt create mode 100644 java/resources/smartsEvaluation/he_group.mol create mode 100644 java/resources/smartsEvaluation/hydroxylamin.mol create mode 100644 java/resources/smartsEvaluation/hydroxylamin_H.mol create mode 100644 java/resources/smartsEvaluation/knockout65.mol create mode 100644 java/resources/smartsEvaluation/lanthanides.mol create mode 100644 java/resources/smartsEvaluation/lanthanides2.mol create mode 100644 java/resources/smartsEvaluation/peroxide.mol create mode 100644 java/resources/smartsEvaluation/phenol.mol create mode 100644 java/resources/smartsEvaluation/propan.mol create mode 100644 java/resources/smartsEvaluation/pyrene-4,5-diol.mol create mode 100644 java/resources/smartsEvaluation/pyridine.mol create mode 100644 java/resources/smartsEvaluation/pyrimidin_derivat.mol create mode 100644 java/resources/smartsEvaluation/recap.mol create mode 100644 java/resources/smartsEvaluation/trans_butene.mol create mode 100644 java/resources/smartsEvaluation/water.mol create mode 100644 java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol create mode 100644 java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol create mode 100644 java/resources/test.mol create mode 100644 java/resources/test2.mol create mode 100644 java/resources/test3.mol create mode 100644 java/resources/trans_butene.mol (limited to 'java/resources') diff --git a/java/resources/CML2SDF.sdf b/java/resources/CML2SDF.sdf new file mode 100644 index 0000000..e71c541 --- /dev/null +++ b/java/resources/CML2SDF.sdf @@ -0,0 +1,58 @@ + + -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 + 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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 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a/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol b/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol new file mode 100644 index 0000000..0aca844 --- /dev/null +++ b/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol @@ -0,0 +1,46 @@ +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 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b/java/resources/smartsEvaluation/2H-chromen-2-one.mol @@ -0,0 +1,28 @@ +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 new file mode 100644 index 0000000..df06e7e --- /dev/null +++ b/java/resources/smartsEvaluation/3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.mol @@ -0,0 +1,23 @@ +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 new file mode 100644 index 0000000..2acceac --- /dev/null +++ b/java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol @@ -0,0 +1,23 @@ +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 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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 new file mode 100644 index 0000000..2473f33 --- /dev/null +++ b/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol @@ -0,0 +1,25 @@ +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 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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 + 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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 new file mode 100644 index 0000000..6f6efa2 --- /dev/null +++ b/java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol @@ -0,0 +1,23 @@ +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 new file mode 100644 index 0000000..dcdd2f5 --- /dev/null +++ b/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol @@ -0,0 +1,59 @@ +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 new file mode 100644 index 0000000..949aa97 --- /dev/null +++ b/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol @@ -0,0 +1,41 @@ +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 new file mode 100644 index 0000000..a63ee84 --- /dev/null +++ b/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol @@ -0,0 +1,39 @@ +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 new file mode 100644 index 0000000..64363b1 --- /dev/null +++ b/java/resources/smartsEvaluation/TEST_1.mol @@ -0,0 +1,31 @@ +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 new file mode 100644 index 0000000..4c514f4 --- /dev/null +++ b/java/resources/smartsEvaluation/TEST_1_H.mol @@ -0,0 +1,40 @@ +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 new file mode 100644 index 0000000..b4f0bb5 --- /dev/null +++ b/java/resources/smartsEvaluation/TEST_2.mol @@ -0,0 +1,36 @@ +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 new file mode 100644 index 0000000..8ae9ba8 --- /dev/null +++ b/java/resources/smartsEvaluation/TEST_3.mol @@ -0,0 +1,41 @@ +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 new file mode 100644 index 0000000..67ab7fd --- /dev/null +++ b/java/resources/smartsEvaluation/ab_unsat_carbonyl.mol @@ -0,0 +1,16 @@ +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 new file mode 100644 index 0000000..05db536 --- /dev/null +++ b/java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol @@ -0,0 +1,32 @@ +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 new file mode 100644 index 0000000..a92d50f --- /dev/null +++ b/java/resources/smartsEvaluation/actinides.mol @@ -0,0 +1,53 @@ +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 new file mode 100644 index 0000000..ea0c7ea --- /dev/null +++ b/java/resources/smartsEvaluation/alkali_elements.mol @@ -0,0 +1,17 @@ +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 new file mode 100644 index 0000000..482e7a7 --- /dev/null +++ b/java/resources/smartsEvaluation/boron_group.mol @@ -0,0 +1,15 @@ +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 new file mode 100644 index 0000000..e881f05 --- /dev/null +++ b/java/resources/smartsEvaluation/butan.mol @@ -0,0 +1,12 @@ +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 new file mode 100644 index 0000000..94a6355 --- /dev/null +++ b/java/resources/smartsEvaluation/butene.mol @@ -0,0 +1,12 @@ +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 new file mode 100644 index 0000000..cc7f500 --- /dev/null +++ b/java/resources/smartsEvaluation/cis_butene.mol @@ -0,0 +1,12 @@ +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 new file mode 100644 index 0000000..3bee9c2 --- /dev/null +++ b/java/resources/smartsEvaluation/di_halogen_ethyl.mol @@ -0,0 +1,42 @@ +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 new file mode 100644 index 0000000..7b31a0d --- /dev/null +++ b/java/resources/smartsEvaluation/earth_alkanline.mol @@ -0,0 +1,12 @@ +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 new file mode 100644 index 0000000..49fd26b --- /dev/null +++ b/java/resources/smartsEvaluation/ethan.mol @@ -0,0 +1,8 @@ +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 new file mode 100644 index 0000000..6e7eec7 --- /dev/null +++ b/java/resources/smartsEvaluation/evaluation.txt @@ -0,0 +1,130 @@ +#################################################################################################################### +# 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 new file mode 100644 index 0000000..1e31a76 --- /dev/null +++ b/java/resources/smartsEvaluation/he_group.mol @@ -0,0 +1,11 @@ +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 new file mode 100644 index 0000000..ff13a0f --- /dev/null +++ b/java/resources/smartsEvaluation/hydroxylamin.mol @@ -0,0 +1,12 @@ +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 new file mode 100644 index 0000000..7e28ce7 --- /dev/null +++ b/java/resources/smartsEvaluation/hydroxylamin_H.mol @@ -0,0 +1,27 @@ +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 +$$$$ diff --git a/java/resources/smartsEvaluation/knockout65.mol b/java/resources/smartsEvaluation/knockout65.mol new file mode 100644 index 0000000..73d4612 --- /dev/null +++ b/java/resources/smartsEvaluation/knockout65.mol @@ -0,0 +1,29 @@ +knockout65 + MOE2002 2D + + 12 11 0 0 0 0 0 0 0 0 1 V2000 + -0.6310 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0480 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1930 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0450 -0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8720 1.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3760 0.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3760 1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6380 1.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6100 -0.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1080 -1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6190 -0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6410 -1.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 9 1 0 0 0 0 + 4 12 3 0 0 0 0 + 5 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 1 0 0 0 0 +M END +$$$$ diff --git a/java/resources/smartsEvaluation/lanthanides.mol b/java/resources/smartsEvaluation/lanthanides.mol new file mode 100644 index 0000000..3d7984a --- /dev/null +++ b/java/resources/smartsEvaluation/lanthanides.mol @@ -0,0 +1,48 @@ +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 new file mode 100644 index 0000000..fa23d8c --- /dev/null +++ b/java/resources/smartsEvaluation/lanthanides2.mol @@ -0,0 +1,22 @@ +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 new file mode 100644 index 0000000..86b6725 --- /dev/null +++ b/java/resources/smartsEvaluation/peroxide.mol @@ -0,0 +1,10 @@ +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 new file mode 100644 index 0000000..7dbb177 --- /dev/null +++ b/java/resources/smartsEvaluation/phenol.mol @@ -0,0 +1,19 @@ +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 new file mode 100644 index 0000000..c922539 --- /dev/null +++ b/java/resources/smartsEvaluation/propan.mol @@ -0,0 +1,10 @@ +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 new file mode 100644 index 0000000..28363fc --- /dev/null +++ b/java/resources/smartsEvaluation/pyrene-4,5-diol.mol @@ -0,0 +1,44 @@ +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 new file mode 100644 index 0000000..203b9c9 --- /dev/null +++ b/java/resources/smartsEvaluation/pyridine.mol @@ -0,0 +1,17 @@ +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 new file mode 100644 index 0000000..318bff6 --- /dev/null +++ b/java/resources/smartsEvaluation/pyrimidin_derivat.mol @@ -0,0 +1,78 @@ +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 0 0 0 0 0 0 0 + 12.9092 -8.7221 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7341 -9.4330 0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5898 -4.9693 0.4434 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1558 -6.6797 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2579 -9.5988 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2169 -9.5022 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5120 -8.7212 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5725 -7.3433 0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7823 -6.6992 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9519 -7.4271 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8981 -8.8027 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.6876 -9.4411 0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2752 -6.7297 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3457 -9.7253 0.5930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8281 -4.9848 0.6134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2691 -10.6655 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1905 -11.7048 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9699 -6.5771 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4204 -7.2071 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2094 -5.7762 0.3245 H 0 0 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