Mercurial > repos > bgruening > rdock_rbdock

comparison rbdock.xml @ 1:5f291eef9ef3 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6fa2a0294d615c9f267b766337dca0b2d3637219"
author bgruening
date Fri, 11 Oct 2019 18:35:42 -0400
parents 1a1600fde77a
children bad150d12198
comparison
equal deleted inserted replaced
0:1a1600fde77a 1:5f291eef9ef3
1 <tool id="rdock_rbdock" name="rDock docking" version="0.1"> 1 <tool id="rdock_rbdock" name="rDock docking" version="0.1.1">
2 <description>- perform protein-ligand docking with rDock</description> 2 <description>- perform protein-ligand docking with rDock</description>
3 <macros> 3 <macros>
4 <import>rdock_macros.xml</import> 4 <import>rdock_macros.xml</import>
5 </macros> 5 </macros>
6 <expand macro="requirements"/> 6 <expand macro="requirements"/>
13 #else 13 #else
14 ln -s '$ligands' ligands.sdf && 14 ln -s '$ligands' ligands.sdf &&
15 #end if 15 #end if
16 rbdock -i ligands.sdf -r receptor.prm -p dock.prm -n $num -o output && 16 rbdock -i ligands.sdf -r receptor.prm -p dock.prm -n $num -o output &&
17 sdsort -n -s -fSCORE output.sd | 17 sdsort -n -s -fSCORE output.sd |
18 #if $score and $score > 0: 18 #if $score:
19 sdfilter -f'\$SCORE <= $score' | 19 sdfilter -f'\$SCORE <= $score' |
20 #end if 20 #end if
21 #if $nscore and $nscore > 0: 21 #if $nscore:
22 sdfilter -f'\$SCORE.norm <= $nscore' | 22 sdfilter -f'\$SCORE.norm <= $nscore' |
23 #end if 23 #end if
24 sdfilter -f'\$_COUNT <= $top' > '$output' 24 sdfilter -f'\$_COUNT <= $top' > '$output'
25 ]]></command> 25 ]]></command>
26 26