# HG changeset patch
# User bgruening
# Date 1495436577 14400
# Node ID 31f5b5421a02b7547de28a0b6c9b6fb36a3c1d51
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
diff -r 000000000000 -r 31f5b5421a02 shape-it.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/shape-it.xml Mon May 22 03:02:57 2017 -0400
@@ -0,0 +1,245 @@
+
+ Against a database of molecules (shape-it)
+
+ shape_it
+
+
+ 0:
+ --best $best
+ #end if
+ --cutoff $cutoff
+ #if $scores:
+ --scores $output_scores
+ #end if
+ --rankBy $rankBy
+ $noref
+ $scoreonly
+ --out ./result.${database.ext}
+
+ &&
+ mv ./result.${database.ext} '$output'
+]]>
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ scores is True
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 10.1021/j100011a016
+
+
diff -r 000000000000 -r 31f5b5421a02 test-data/CID_3033.sdf
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CID_3033.sdf Mon May 22 03:02:57 2017 -0400
@@ -0,0 +1,271 @@
+3033
+ -OEChem-08231107463D
+
+ 30 31 0 0 0 0 0 0 0999 V2000
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+M END
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+>
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+
+$$$$
+
diff -r 000000000000 -r 31f5b5421a02 test-data/CID_3037.sdf
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CID_3037.sdf Mon May 22 03:02:57 2017 -0400
@@ -0,0 +1,220 @@
+3037
+ -OEChem-08231108593D
+
+ 27 28 0 0 0 0 0 0 0999 V2000
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diff -r 000000000000 -r 31f5b5421a02 test-data/shapeit_on_CID3033_and_CID3037.sdf
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/shapeit_on_CID3033_and_CID3037.sdf Mon May 22 03:02:57 2017 -0400
@@ -0,0 +1,498 @@
+3037
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