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view test-data/poses-ascending.sdf @ 4:df7ba4536f77 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
author bgruening
date Sat, 25 Apr 2020 08:56:29 -0400
parents 5f73eb32ddbf
children
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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
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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
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   11.0437  -20.6799    9.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2110  -16.8983    7.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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   -0.7080   -2.7487   24.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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

$$$$