# HG changeset patch # User bgruening # Date 1495436481 14400 # Node ID fc8d71a0fb9b2dce41061534f8553c3e761fb513 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7 diff -r 000000000000 -r fc8d71a0fb9b strip-it.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/strip-it.xml Mon May 22 03:01:21 2017 -0400 @@ -0,0 +1,102 @@ + + extracts predefined scaffolds from molecules + + + strip_it + + + + + + + + + + + + + + + + + + + + + + + + + diff -r 000000000000 -r fc8d71a0fb9b test-data/CID_3037.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CID_3037.sdf Mon May 22 03:01:21 2017 -0400 @@ -0,0 +1,220 @@ +3037 + -OEChem-08231108593D + + 27 28 0 0 0 0 0 0 0999 V2000 + -4.8550 1.3401 0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8529 -1.3406 0.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1809 -2.1668 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1788 2.1664 -0.3787 O 0 0 0 0 0 0 0 0 0 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c1ccc(cc1)Cc1ccccc1 C1CCC(CC1)CC1CCCCC1 C1CCC(CC1)C1CCCCC1 C1CC1C1CC1 C1CC1C1CC1 C1CC1C1CC1 c1ccccc1 c1ccc(cc1)Cc1ccccc1 c1ccc(cc1)Cc1ccccc1 c1ccc(cc1)Cc1ccccc1 c1ccc(cc1)Cc1ccccc1