Mercurial > repos > bgruening > rdock_rbdock
diff test-data/poses-descending.sdf @ 3:1709d2c3dc20 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
| author | bgruening |
|---|---|
| date | Tue, 17 Mar 2020 09:26:29 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-descending.sdf Tue Mar 17 09:26:29 2020 -0400 @@ -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 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.173348 + +$$$$