diff PaDEL/temp.dir/padel.pl.orig @ 0:a4a2ad5a214e draft default tip

Uploaded
author deepakjadmin
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");
+