diff options
Diffstat (limited to 'java/resources/smartsEvaluation')
45 files changed, 1502 insertions, 0 deletions
diff --git 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 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
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+ 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 new file mode 100644 index 0000000..5043954 --- /dev/null +++ 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
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+ 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
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+ 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 0 0 0 0 0 0 0 0 0 0 0
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+ 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 new file mode 100644 index 0000000..a1f088f --- /dev/null +++ b/java/resources/smartsEvaluation/4-chlorpyrimidin.mol @@ -0,0 +1,19 @@ +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 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
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+ 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 new file mode 100644 index 0000000..5a0d35f --- /dev/null +++ b/java/resources/smartsEvaluation/5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol @@ -0,0 +1,49 @@ +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
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+ 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 new file mode 100644 index 0000000..c23c0da --- /dev/null +++ b/java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol @@ -0,0 +1,41 @@ +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
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+ 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
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+ 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
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+ 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
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+ 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
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+ 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
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+ 19.7493 -3.5846 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 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
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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
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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
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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
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+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
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+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
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+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
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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
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+ 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
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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
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diff --git a/java/resources/smartsEvaluation/trans_butene.mol b/java/resources/smartsEvaluation/trans_butene.mol new file mode 100644 index 0000000..5739624 --- /dev/null +++ b/java/resources/smartsEvaluation/trans_butene.mol @@ -0,0 +1,12 @@ +trans-butene
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diff --git a/java/resources/smartsEvaluation/water.mol b/java/resources/smartsEvaluation/water.mol new file mode 100644 index 0000000..56d3b4e --- /dev/null +++ b/java/resources/smartsEvaluation/water.mol @@ -0,0 +1,10 @@ +water
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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 new file mode 100644 index 0000000..5ccc44d --- /dev/null +++ b/java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol @@ -0,0 +1,35 @@ +{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium
+ -ISIS- 2D
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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 new file mode 100644 index 0000000..aee3d9d --- /dev/null +++ b/java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol @@ -0,0 +1,38 @@ +{[[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
|