view test-data/screen_output2.sdf @ 1:9b6210854c8c draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
author bgruening
date Mon, 27 Jul 2020 11:30:49 -0400
parents 73164cea9b60
children
line wrap: on
line source

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2-24a

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A

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0.120000

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3-8
     RDKit          3D

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M  END
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3-8

>  <Family>  (8) 
A

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0.850000

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0.013000

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0.015000

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0

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$$$$
4-4a
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (9) 
4-4a

>  <Family>  (9) 
A

>  <PC_uM>  (9) 
2.800000

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0.310000

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$$$$
4-4b
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (10) 
4-4b

>  <Family>  (10) 
A

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10.600000

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0

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$$$$
4-4c
     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
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4-4c

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4.600000

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$$$$
4-10a
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
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>  <Name>  (12) 
4-10a

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$$$$
4-10b
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (13) 
4-10b

>  <Family>  (13) 
A

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10.200000

>  <TG_uM>  (13) 
N/A

>  <RL_uM>  (13) 
>4

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0

>  <Similarity>  (13) 
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$$$$
4-10c
     RDKit          3D

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M  END
>  <Name>  (14) 
4-10c

>  <Family>  (14) 
A

>  <PC_uM>  (14) 
2.800000

>  <TG_uM>  (14) 
N/A

>  <RL_uM>  (14) 
1.800000

>  <set>  (14) 
0

>  <Similarity>  (14) 
0.71522453450164292

$$$$
4-10d
     RDKit          3D

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M  END
>  <Name>  (15) 
4-10d

>  <Family>  (15) 
A

>  <PC_uM>  (15) 
18.200000

>  <TG_uM>  (15) 
N/A

>  <RL_uM>  (15) 
17.300000

>  <set>  (15) 
1

>  <Similarity>  (15) 
0.73124300111982088

$$$$
4-10e
     RDKit          3D

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M  END
>  <Name>  (16) 
4-10e

>  <Family>  (16) 
A

>  <PC_uM>  (16) 
29.300000

>  <TG_uM>  (16) 
N/A

>  <RL_uM>  (16) 
17.700000

>  <set>  (16) 
0

>  <Similarity>  (16) 
0.76196032672112024

$$$$
4-10f
     RDKit          3D

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M  END
>  <Name>  (17) 
4-10f

>  <Family>  (17) 
A

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N/A

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>  <Similarity>  (17) 
0.73124300111982088

$$$$
4-10g
     RDKit          3D

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M  END
>  <Name>  (18) 
4-10g

>  <Family>  (18) 
A

>  <PC_uM>  (18) 
>11

>  <TG_uM>  (18) 
N/A

>  <RL_uM>  (18) 
>11

>  <set>  (18) 
1

>  <Similarity>  (18) 
0.74628571428571433

$$$$
4-10h
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -4.5214   -0.3229   -0.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -1.5629    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838   -2.1843    1.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -1.5060    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0210    1.4676    2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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 22 23  1  0
 22 25  1  0
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M  END
>  <Name>  (19) 
4-10h

>  <Family>  (19) 
A

>  <PC_uM>  (19) 
40.400000

>  <TG_uM>  (19) 
N/A

>  <RL_uM>  (19) 
66.800000

>  <set>  (19) 
0

>  <Similarity>  (19) 
0.73536036036036034

$$$$
4-10i
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.6429   -0.2449   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910   -1.4765    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0
 16 17  1  0
 18 19  2  0
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 22 25  1  0
 24 25  1  0
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M  END
>  <Name>  (20) 
4-10i

>  <Family>  (20) 
A

>  <PC_uM>  (20) 
8.500000

>  <TG_uM>  (20) 
N/A

>  <RL_uM>  (20) 
16.200000

>  <set>  (20) 
1

>  <Similarity>  (20) 
0.72555555555555551

$$$$
4-10j
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.5612   -0.2707   -0.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063   -1.5001    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770   -2.1402    1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3001    1.9032    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8375   -2.0226    3.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0
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 10 15  1  0
 11 12  2  0
 16 17  1  0
 18 19  2  0
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 22 25  1  0
 24 25  1  0
 25 26  1  0
M  END
>  <Name>  (21) 
4-10j

>  <Family>  (21) 
A

>  <PC_uM>  (21) 
3.300000

>  <TG_uM>  (21) 
N/A

>  <RL_uM>  (21) 
7.200000

>  <set>  (21) 
0

>  <Similarity>  (21) 
0.71055495103373234

$$$$
4-10k
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -4.4361   -0.3799   -0.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -1.6169    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0
  2  3  1  0
  2 13  1  0
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  6 14  1  0
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 10 11  1  0
 10 15  1  0
 11 12  2  0
 16 17  1  0
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 22 25  1  0
 24 25  1  0
M  END
>  <Name>  (22) 
4-10k

>  <Family>  (22) 
A

>  <PC_uM>  (22) 
1.700000

>  <TG_uM>  (22) 
N/A

>  <RL_uM>  (22) 
26.300000

>  <set>  (22) 
1

>  <Similarity>  (22) 
0.7386877828054299

$$$$
4-10l
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (23) 
4-10l

>  <Family>  (23) 
A

>  <PC_uM>  (23) 
3.500000

>  <TG_uM>  (23) 
N/A

>  <RL_uM>  (23) 
27.900000

>  <set>  (23) 
0

>  <Similarity>  (23) 
0.7584204413472706

$$$$
4-10m
     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (24) 
4-10m

>  <Family>  (24) 
A

>  <PC_uM>  (24) 
11.500000

>  <TG_uM>  (24) 
N/A

>  <RL_uM>  (24) 
27.000000

>  <set>  (24) 
1

>  <Similarity>  (24) 
0.75057471264367814

$$$$
4-10n
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0
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  4  5  1  0
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  5  7  1  0
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 10 11  1  0
 10 15  1  0
 11 12  2  0
 16 17  1  0
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M  END
>  <Name>  (25) 
4-10n

>  <Family>  (25) 
A

>  <PC_uM>  (25) 
2.500000

>  <TG_uM>  (25) 
N/A

>  <RL_uM>  (25) 
0.440000

>  <set>  (25) 
0

>  <Similarity>  (25) 
0.73702031602708806

$$$$
4-10o
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   -5.2097   -0.9742    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (26) 
4-10o

>  <Family>  (26) 
A

>  <PC_uM>  (26) 
4.900000

>  <TG_uM>  (26) 
N/A

>  <RL_uM>  (26) 
10.300000

>  <set>  (26) 
0

>  <Similarity>  (26) 
0.72314507198228128

$$$$
4-10q
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  4  5  1  0
  4 17  1  0
  5  6  2  0
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M  END
>  <Name>  (27) 
4-10q

>  <Family>  (27) 
A

>  <PC_uM>  (27) 
0.440000

>  <TG_uM>  (27) 
N/A

>  <RL_uM>  (27) 
5.000000

>  <set>  (27) 
0

>  <Similarity>  (27) 
0.74971297359357059

$$$$
4-10r
     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  1  6  1  0
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  2 13  1  0
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  5  6  2  0
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 25 26  1  0
 26 28  1  0
M  END
>  <Name>  (28) 
4-10r

>  <Family>  (28) 
A

>  <PC_uM>  (28) 
0.910000

>  <TG_uM>  (28) 
N/A

>  <RL_uM>  (28) 
26.100000

>  <set>  (28) 
0

>  <Similarity>  (28) 
0.74120317820658344

$$$$
4-10s
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (29) 
4-10s

>  <Family>  (29) 
A

>  <PC_uM>  (29) 
0.570000

>  <TG_uM>  (29) 
N/A

>  <RL_uM>  (29) 
0.500000

>  <set>  (29) 
2

>  <Similarity>  (29) 
0.70978260869565213

$$$$