changeset 3:1709d2c3dc20 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
author bgruening
date Tue, 17 Mar 2020 09:26:29 -0400
parents bad150d12198
children a428230b38f6
files test-data/poses-ascending.sdf test-data/poses-descending.sdf test-data/poses.sdf
diffstat 3 files changed, 2990 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses-ascending.sdf	Tue Mar 17 09:26:29 2020 -0400
@@ -0,0 +1,130 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses-descending.sdf	Tue Mar 17 09:26:29 2020 -0400
@@ -0,0 +1,130 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses.sdf	Tue Mar 17 09:26:29 2020 -0400
@@ -0,0 +1,2730 @@
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+ 15 15  0  0  0  0  0  0  0  0999 V2000
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+ 15 15  0  0  0  0  0  0  0  0999 V2000
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+ 15 15  0  0  0  0  0  0  0  0999 V2000
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+ 15 15  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+M  END
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+M  END
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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