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@gilleain
gilleain committed Mar 17, 2011
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1 change: 1 addition & 0 deletions .gitignore
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lib
14 changes: 14 additions & 0 deletions data/NDND.mol
@@ -0,0 +1,14 @@

CDK 0317111407

5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 6 0 0 0
1 4 1 0 0 0 0
1 5 1 6 0 0 0
M END
18 changes: 18 additions & 0 deletions data/NDND_3D.mol
@@ -0,0 +1,18 @@

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0639 0.0582 0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4192 0.3789 1.3595 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 1.4013 -0.9886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 -1.5325 -0.4692 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 -0.3059 0.0104 I 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
1 4 1 0 0 0 0
1 5 1 0 0 0 0
M END
> <energy>
0.026433329644461996

$$$$
14 changes: 14 additions & 0 deletions data/NDNU.mol
@@ -0,0 +1,14 @@

CDK 0317111407

5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 6 0 0 0
1 4 1 0 0 0 0
1 5 1 1 0 0 0
M END
18 changes: 18 additions & 0 deletions data/NDNU_3D.mol
@@ -0,0 +1,18 @@

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0611 -0.0170 -0.1056 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2790 -0.5246 -1.3470 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 1.5177 0.0581 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 -1.2720 1.2268 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.9771 0.2959 0.1677 I 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
1 4 1 0 0 0 0
1 5 1 0 0 0 0
M END
> <energy>
0.02643432090518856

$$$$
14 changes: 14 additions & 0 deletions data/NDUN.mol
@@ -0,0 +1,14 @@

CDK 0317111407

5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 6 0 0 0
1 4 1 1 0 0 0
1 5 1 0 0 0 0
M END
18 changes: 18 additions & 0 deletions data/NDUN_3D.mol
@@ -0,0 +1,18 @@

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0639 0.0582 0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4192 0.3789 1.3595 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 1.4013 -0.9886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 -1.5325 -0.4692 Br 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 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
M END
> <energy>
0.026433329644461996

$$$$
14 changes: 14 additions & 0 deletions data/NNDU.mol
@@ -0,0 +1,14 @@

CDK 0317111407

5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0000 0.0000 I 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
1 4 1 6 0 0 0
1 5 1 1 0 0 0
M END
18 changes: 18 additions & 0 deletions data/NNDU_3D.mol
@@ -0,0 +1,18 @@

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0666 -0.0102 -0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3558 -0.4473 -1.3568 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 1.5308 0.1821 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 -1.3203 1.1934 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 0.2468 0.0845 I 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
1 4 1 0 0 0 0
1 5 1 0 0 0 0
M END
> <energy>
0.026434306726787905

$$$$
14 changes: 14 additions & 0 deletions data/NNUD.mol
@@ -0,0 +1,14 @@

CDK 0317111407

5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0000 0.0000 I 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
1 4 1 1 0 0 0
1 5 1 6 0 0 0
M END
18 changes: 18 additions & 0 deletions data/NNUD_3D.mol
@@ -0,0 +1,18 @@

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0639 0.0582 0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4192 0.3789 1.3595 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 1.4013 -0.9886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 -1.5325 -0.4692 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 -0.3059 0.0104 I 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
1 4 1 0 0 0 0
1 5 1 0 0 0 0
M END
> <energy>
0.026433329644461497

$$$$
14 changes: 14 additions & 0 deletions data/NUDN.mol
@@ -0,0 +1,14 @@

CDK 0317111407

5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 1 0 0 0
1 4 1 6 0 0 0
1 5 1 0 0 0 0
M END
18 changes: 18 additions & 0 deletions data/NUDN_3D.mol
@@ -0,0 +1,18 @@

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0652 0.0055 0.1045 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3351 0.3825 1.3816 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8988 -1.5141 -0.2452 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 1.3818 -1.1181 Br 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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1 4 1 0 0 0 0
1 5 1 0 0 0 0
M END
> <energy>
0.02643417225794413

$$$$
14 changes: 14 additions & 0 deletions data/NUND.mol
@@ -0,0 +1,14 @@

CDK 0317111407

5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 1 0 0 0
1 4 1 0 0 0 0
1 5 1 6 0 0 0
M END
18 changes: 18 additions & 0 deletions data/NUND_3D.mol
@@ -0,0 +1,18 @@

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0639 0.0582 0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4192 0.3789 1.3595 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 1.4013 -0.9886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 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
M END
> <energy>
0.026433329644461996

$$$$
14 changes: 14 additions & 0 deletions data/NUNU.mol
@@ -0,0 +1,14 @@

CDK 0317111407

5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 1 0 0 0
1 4 1 0 0 0 0
1 5 1 1 0 0 0
M END
18 changes: 18 additions & 0 deletions data/NUNU_3D.mol
@@ -0,0 +1,18 @@

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0652 0.0055 0.1045 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3351 0.3825 1.3816 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8988 -1.5141 -0.2452 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 1.3818 -1.1181 Br 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 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
M END
> <energy>
0.02643417225794413

$$$$
14 changes: 14 additions & 0 deletions data/halomethane.mol
@@ -0,0 +1,14 @@

CDK 0315111311

5 4 0 0 0 0 0 0 0 0999 V2000
-2.8667 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 1 0 0 0
1 3 1 1 0 0 0
1 4 1 6 0 0 0
1 5 1 6 0 0 0
M END
18 changes: 18 additions & 0 deletions data/halomethane_3d.mol
@@ -0,0 +1,18 @@

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0727 0.0712 -0.0695 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8840 -1.3258 -0.7882 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 1.1957 -0.7408 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 0.2370 1.7942 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.9886 -0.1781 -0.1957 I 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
1 4 1 0 0 0 0
1 5 1 0 0 0 0
M END
> <energy>
0.026434688441365338

$$$$
14 changes: 14 additions & 0 deletions data/halomethane_nowedge.mol
@@ -0,0 +1,14 @@

CDK 0315111311

5 4 0 0 0 0 0 0 0 0999 V2000
-2.8667 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8667 -1.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8667 1.4167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 -0.0833 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 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
M END
36 changes: 36 additions & 0 deletions data/halomethane_nowedge_3d.mol
@@ -0,0 +1,36 @@

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0546 -0.0558 -0.0954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6748 -1.3602 0.9245 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2523 -0.3740 -1.4015 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9980 1.5924 0.3158 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 0.1975 0.2565 I 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
1 4 1 0 0 0 0
1 5 1 0 0 0 0
M END
> <energy>
0.026432682248248497

$$$$

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0469 -0.0325 0.1092 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7302 -1.5271 -0.5432 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1441 -0.0481 1.4644 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 1.4895 -0.5895 Br 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 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
M END
> <energy>
0.026435036563318026

$$$$
18 changes: 18 additions & 0 deletions data/halomethane_out.mol
@@ -0,0 +1,18 @@

662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
0.0642 -0.0560 -0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6098 -1.3348 1.0034 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3878 -0.3879 -1.3663 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9364 1.6150 0.3828 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.9982 0.1638 0.0691 I 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
1 4 1 0 0 0 0
1 5 1 0 0 0 0
M END
> <energy>
0.026433344815301102

$$$$
18 changes: 18 additions & 0 deletions data/r_test.mol
@@ -0,0 +1,18 @@
C(Cl)(Br)(I)(F)
662 3D

5 4 0 0 1 0 0 0 0 0999 V2000
-0.0482 -0.0344 0.1081 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8763 -1.4195 -0.6143 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 1.6096 -0.4843 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 -0.0361 -0.4715 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 -0.1196 1.4619 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 1 1 0 0 0 0
5 1 1 0 0 0 0
M END
> <energy>
0.026432822296242373

$$$$

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