| Previous changeset 2:bad150d12198 (2019-10-18) Next changeset 4:a428230b38f6 (2020-04-03) |
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Commit message:
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8" |
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added:
test-data/poses-ascending.sdf test-data/poses-descending.sdf test-data/poses.sdf |
| b |
| diff -r bad150d12198 -r 1709d2c3dc20 test-data/poses-ascending.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-ascending.sdf Tue Mar 17 09:26:29 2020 -0400 |
| b |
| @@ -0,0 +1,130 @@ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.1119 -3.9277 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0310 -3.0413 5.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9945 -3.7187 4.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8246 -2.7535 4.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7024 -3.4607 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3075 -2.0336 5.3805 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2468 -0.9323 5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6163 -0.0866 6.5353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9603 -2.9922 6.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7490 -3.7097 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4577 -4.5984 7.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3584 -4.7793 8.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5372 -4.0453 8.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7688 -4.2708 10.0891 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8278 -3.1495 7.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.000052 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 8.0891 -17.4910 5.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7776 -17.2166 6.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8614 -18.1239 7.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5740 -17.7750 8.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.6152 -18.0787 9.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9364 -18.5267 8.5391 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.7889 -20.0488 8.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0437 -20.6799 9.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0327 -17.9696 7.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1839 -17.4039 8.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2110 -16.8983 7.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0973 -16.9557 6.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4814 -16.2619 4.9318 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9696 -17.5220 5.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9423 -18.0292 6.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5383 -20.5488 10.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000113 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -3.9406 -3.6524 26.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0091 -3.2577 25.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6782 -3.1793 25.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7080 -2.7487 24.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0018 -1.3118 24.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6316 -2.8817 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0553 -4.2385 25.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3836 -4.2980 25.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7118 -5.6728 26.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8212 -5.9445 26.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9743 -5.1619 26.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0387 -5.5484 27.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9457 -6.7188 28.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3792 -7.2299 29.5403 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8038 -7.5103 28.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7442 -7.1209 27.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.029289 + +$$$$ |
| b |
| diff -r bad150d12198 -r 1709d2c3dc20 test-data/poses-descending.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-descending.sdf Tue Mar 17 09:26:29 2020 -0400 |
| b |
| @@ -0,0 +1,130 @@ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.900000 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.173348 + +$$$$ |
| b |
| diff -r bad150d12198 -r 1709d2c3dc20 test-data/poses.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses.sdf Tue Mar 17 09:26:29 2020 -0400 |
| b |
| b'@@ -0,0 +1,2730 @@\n+COCC(C)C(CCl)c1cccc(Br)c1\n+ OpenBabel03162018053D\n+libRbt.so/2013.1/901 2013/11/27\n+ 15 15 0 0 0 0 0 0 0 0999 V2000\n+ 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0\n+ 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0\n+ 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0\n+ 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 1 2 1 0 0 0 0\n+ 2 3 1 0 0 0 0\n+ 3 4 1 0 0 0 0\n+ 4 5 1 1 0 0 0\n+ 4 6 1 0 0 0 0\n+ 6 7 1 1 0 0 0\n+ 6 9 1 0 0 0 0\n+ 7 8 1 0 0 0 0\n+ 9 10 1 0 0 0 0\n+ 9 15 2 0 0 0 0\n+ 10 11 2 0 0 0 0\n+ 11 12 1 0 0 0 0\n+ 12 13 2 0 0 0 0\n+ 13 14 1 0 0 0 0\n+ 13 15 1 0 0 0 0\n+M END\n+> <Name>\n+COCC(C)C(CCl)c1cccc(Br)c1\n+\n+> <TransFSScore>\n+0.258377\n+\n+$$$$\n+COCC(C)C(CCl)c1cccc(Br)c1\n+ OpenBabel03162018053D\n+libRbt.so/2013.1/901 2013/11/27\n+ 15 15 0 0 0 0 0 0 0 0999 V2000\n+ 5.6183 -0.0012 26.1615 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.1674 -1.0474 25.3681 O 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.1412 -1.6856 24.6032 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.7556 -2.7964 23.7339 C 0 0 1 0 0 0 0 0 0 0 0 0\n+ 4.6702 -3.4858 22.8925 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.9796 -2.3138 22.8727 C 0 0 1 0 0 0 0 0 0 0 0 0\n+ 7.6828 -3.4659 22.0996 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 8.1636 -4.8702 23.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.7068 -1.0412 22.0446 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.9589 0.2496 22.5488 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.7362 1.3947 21.7787 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.2313 1.2861 20.4884 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.9256 0.0281 19.9861 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.2267 -0.1367 18.2360 Br 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.1388 -1.1182 20.7563 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 1 2 1 0 0 0 0\n+ 2 3 1 0 0 0 0\n+ 3 4 1 0 0 0 0\n+ 4 5 1 6 0 0 0\n+ 4 6 1 0 0 0 0\n+ 6 7 1 6 0 0 0\n+ 6 9 1 0 0 0 0\n+ 7 8 1 0 0 0 0\n+ 9 10 1 0 0 0 0\n+ 9 15 2 0 0 0 0\n+ 10 11 2 0 0 0 0\n+ 11 12 1 0 0 0 0\n+ 12 13 2 0 0 0 0\n+ 13 14 1 0 0 0 0\n+ 13 15 1 0 0 0 0\n+M END\n+> <Name>\n+COCC(C)C(CCl)c1cccc(Br)c1\n+\n+> <TransFSScore>\n+0.047733\n+\n+$$$$\n+COCC(C)C(CCl)c1cccc(Br)c1\n+ OpenBabel03162018053D\n+libRbt.so/2013.1/901 2013/11/27\n+ 15 15 0 0 0 0 0 0 0 0999 V2000\n+ 7.9912 -4.2501 22.2375 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 7.3105 -3.3249 23.0780 O 0 0 0 0 0 0 0 0 0 0 0 0\n+ 8.2107 -2.3148 23.5412 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 7.4791 -1.3723 24.5125 C 0 0 1 0 0 0 0 0 0 0 0 0\n+ 8.4280 -0.2734 25.0159 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.1337 -0.7983 23.9352 C 0 0 1 0 0 0 0 0 0 0 0 0\n+ 5.3067 0.0046 24.9796 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 4.6297 -0.9578 26.3221 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.2752 -0.1245 22.5547 C 0 0 0 0 '..b'-1.1938 19.3289 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.9926 -1.8088 20.5659 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 1 2 1 0 0 0 0\n+ 2 3 1 0 0 0 0\n+ 3 4 1 0 0 0 0\n+ 4 5 1 6 0 0 0\n+ 4 6 1 0 0 0 0\n+ 6 7 1 0 0 0 0\n+ 7 8 1 0 0 0 0\n+ 8 9 1 0 0 0 0\n+ 9 10 1 0 0 0 0\n+ 10 11 1 0 0 0 0\n+ 10 16 2 0 0 0 0\n+ 11 12 2 0 0 0 0\n+ 12 13 1 0 0 0 0\n+ 13 14 1 0 0 0 0\n+ 13 15 2 0 0 0 0\n+ 15 16 1 0 0 0 0\n+M END\n+> <Name>\n+COCC(C)OCCOc1ccc(Br)cc1\n+\n+> <TransFSScore>\n+0.052545\n+\n+$$$$\n+COCC(C)OCCOc1ccc(Br)cc1\n+ OpenBabel03162018053D\n+libRbt.so/2013.1/901 2013/11/27\n+ 16 16 0 0 0 0 0 0 0 0999 V2000\n+ 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0\n+ 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0\n+ 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 1 2 1 0 0 0 0\n+ 2 3 1 0 0 0 0\n+ 3 4 1 0 0 0 0\n+ 4 5 1 6 0 0 0\n+ 4 6 1 0 0 0 0\n+ 6 7 1 0 0 0 0\n+ 7 8 1 0 0 0 0\n+ 8 9 1 0 0 0 0\n+ 9 10 1 0 0 0 0\n+ 10 11 1 0 0 0 0\n+ 10 16 2 0 0 0 0\n+ 11 12 2 0 0 0 0\n+ 12 13 1 0 0 0 0\n+ 13 14 1 0 0 0 0\n+ 13 15 2 0 0 0 0\n+ 15 16 1 0 0 0 0\n+M END\n+> <Name>\n+COCC(C)OCCOc1ccc(Br)cc1\n+\n+> <TransFSScore>\n+0.239591\n+\n+$$$$\n+COCC(C)OCCOc1ccc(Br)cc1\n+ OpenBabel03162018053D\n+libRbt.so/2013.1/901 2013/11/27\n+ 16 16 0 0 0 0 0 0 0 0999 V2000\n+ 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0\n+ 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 1 2 1 0 0 0 0\n+ 2 3 1 0 0 0 0\n+ 3 4 1 0 0 0 0\n+ 4 5 1 1 0 0 0\n+ 4 6 1 0 0 0 0\n+ 6 7 1 0 0 0 0\n+ 7 8 1 0 0 0 0\n+ 8 9 1 0 0 0 0\n+ 9 10 1 0 0 0 0\n+ 10 11 1 0 0 0 0\n+ 10 16 2 0 0 0 0\n+ 11 12 2 0 0 0 0\n+ 12 13 1 0 0 0 0\n+ 13 14 1 0 0 0 0\n+ 13 15 2 0 0 0 0\n+ 15 16 1 0 0 0 0\n+M END\n+> <Name>\n+COCC(C)OCCOc1ccc(Br)cc1\n+\n+> <TransFSScore>\n+0.900000\n+\n+$$$$\n' |