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view test-data/poses-descending.sdf @ 1:583dcdbdbf42 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
author bgruening
date Sat, 25 Apr 2020 08:58:47 -0400
parents e99f861ba68a
children
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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
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 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
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  3  4  1  0  0  0  0
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  6  9  1  0  0  0  0
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  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

$$$$