diff test-data/dhfr_3d.sdf @ 0:ad2b25cca758 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:23:57 -0400
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/dhfr_3d.sdf	Tue Jul 21 05:23:57 2020 -0400
@@ -0,0 +1,83921 @@
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+ Structure written by MMmdl.
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+  Cerius2 12180216023D 1   1.00000                          
+ Structure written by MMmdl.
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+ Structure written by MMmdl.
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+M  END
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+$$$$
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+  Cerius2 12180216023D 1   1.00000                          
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+M  END
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+3-5-benzoprim
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+ Structure written by MMmdl.
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+M  END
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+ Structure written by MMmdl.
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+$$$$
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+  Cerius2 12180216023D 1   1.00000                          
+ Structure written by MMmdl.
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+  Cerius2 12180216023D 1   1.00000                          
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+$$$$
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+  Cerius2 12180216023D 1   1.00000                          
+ Structure written by MMmdl.
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+M  CHG  2  34   1  36  -1
+M  END
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+M  END
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+  Cerius2 12180216023D 1   1.00000                          
+ Structure written by MMmdl.
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