view test-data/ligands_names.sdf @ 0:7a4306d69801 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
author bgruening
date Mon, 04 May 2020 07:41:13 -0400
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1-pyrimethamine
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 30 31  0  0  0  0  0  0  0  0999 V2000
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   -2.8255   -1.1104    0.1969 C   0  0  0  0  0  0
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    1.1868   -1.5858   -1.2763 H   0  0  0  0  0  0
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 17 29  1  0  0  0
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M  END
>  <Name>
1-pyrimethamine

>  <Family>
A

>  <PC_uM>
3.7

>  <TG_uM>
0.39

>  <RL_uM>
2.3

>  <set>
1

$$$$
1-3062
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 30 31  0  0  0  0  0  0  0  0999 V2000
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   -2.8206   -1.1045    0.2371 C   0  0  0  0  0  0
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 16 17  1  0  0  0
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 16 27  1  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
 17 30  1  0  0  0
M  END
>  <Name>
1-3062

>  <Family>
A

>  <PC_uM>
1.08

>  <TG_uM>
0.094

>  <RL_uM>
0.19

>  <set>
0

$$$$