diff test-data/ligands_nonames.sdf @ 0:35ee2e002bb0 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
author bgruening
date Sat, 04 Apr 2020 15:00:22 -0400
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligands_nonames.sdf	Sat Apr 04 15:00:22 2020 -0400
@@ -0,0 +1,170 @@
+
+  Cerius2 12180216023D 1   1.00000                          
+ Structure written by MMmdl.
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+M  END
+>  <Name>
+1-pyrimethamine
+
+>  <Family>
+A
+
+>  <PC_uM>
+3.7
+
+>  <TG_uM>
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+>  <RL_uM>
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+
+>  <set>
+1
+
+$$$$
+
+  Cerius2 12180216023D 1   1.00000                          
+ Structure written by MMmdl.
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+M  END
+>  <Name>
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+>  <Family>
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+>  <PC_uM>
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+>  <TG_uM>
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+>  <RL_uM>
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+>  <set>
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+$$$$