diff options
Diffstat (limited to 'java/resources/smartsEvaluation')
45 files changed, 0 insertions, 1502 deletions
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
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- 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
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- 22.7615 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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- 17.8498 -4.2016 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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-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
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-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
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-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
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-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
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-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
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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
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- 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
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-M CHG 1 12 1
-M END
diff --git a/java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol b/java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol deleted file mode 100644 index aee3d9d..0000000 --- a/java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol +++ /dev/null @@ -1,38 +0,0 @@ -{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 16 17 0 0 0 0 0 0 0 0 1 V2000
- 6.7285 -4.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9076 -3.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9589 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7799 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8109 -2.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3551 -0.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2977 -4.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7535 -6.0976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2403 -7.5844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6961 -9.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7271 -10.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1519 -11.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6651 -9.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3287 -3.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8155 -2.0355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 15.3597 -4.0666 0.0000 O 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
- 1 4 1 0 0 0 0
- 5 4 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 8 1 0 0 0 0
- 10 9 1 0 0 0 0
- 11 10 1 0 0 0 0
- 12 10 1 0 0 0 0
- 13 10 1 0 0 0 0
- 14 7 1 0 0 0 0
- 15 14 1 0 0 0 0
- 16 15 1 0 0 0 0
- 14 16 1 0 0 0 0
-M END
|