# 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 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