Mercurial > repos > deepakjadmin > r_caret_test1
diff PaDEL/temp.dir/padel.pl.orig @ 0:a4a2ad5a214e draft default tip
Uploaded
author | deepakjadmin |
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date | Thu, 05 Nov 2015 02:37:56 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/PaDEL/temp.dir/padel.pl.orig Thu Nov 05 02:37:56 2015 -0500 @@ -0,0 +1,21 @@ +$input=$ARGV[0]; +$all_coordinates=$ARGV[1]; +$fingerprint=$ARGV[2]; +$output=$ARGV[3]; +system("mkdir tmp"); +system("cp $input tmp/file.sdf"); +$command="/usr/bin/java -jar ~/galaxy-dist/tools/PaDEL/PaDEL-Descriptor.jar -dir tmp -2d -file $output"; +if($all_coordinates == 1 && $fingerprint==0) +{ + $command = $command." -3d"; +} +elsif($fingerprint==1 && $all_coordinates==0) +{ +$command = $command." -fingerprints"; +} +elsif ($all_coordinates==1 && $fingerprint==1) +{ +$command = $command." -3d -fingerprints"; +} +system("$command"); +