view test-data/ligands_names.sdf @ 6:07fa39ed62c7 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
author bgruening
date Sat, 25 Apr 2020 08:54:06 -0400
parents 1a1600fde77a
children
line wrap: on
line source

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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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.
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M  END
>  <Name>
1-3062

>  <Family>
A

>  <PC_uM>
1.08

>  <TG_uM>
0.094

>  <RL_uM>
0.19

>  <set>
0

$$$$