Mercurial > repos > deepakjadmin > r_caret_test
annotate PaDEL/temp.dir/padel.pl.original @ 0:68300206e90d draft default tip
Uploaded
| author | deepakjadmin |
|---|---|
| date | Thu, 05 Nov 2015 02:41:30 -0500 |
| parents | |
| children |
| rev | line source |
|---|---|
| 0 | 1 $input=$ARGV[0]; |
| 2 $all_coordinates=$ARGV[1]; | |
| 3 $fingerprint=$ARGV[2]; | |
| 4 $output=$ARGV[3]; | |
| 5 system("mkdir tmp"); | |
| 6 system("cp $input tmp/file.sdf"); | |
| 7 $command="/usr/bin/java -jar ~/galaxy-dist/tools/PaDEL/PaDEL-Descriptor.jar -dir tmp -2d -file $output"; | |
| 8 if($all_coordinates == 1 && $fingerprint==0) | |
| 9 { | |
| 10 $command = $command." -3d"; | |
| 11 } | |
| 12 elsif($fingerprint==1 && $all_coordinates==0) | |
| 13 { | |
| 14 $command = $command." -fingerprints"; | |
| 15 } | |
| 16 elsif ($all_coordinates==1 && $fingerprint==1) | |
| 17 { | |
| 18 $command = $command." -3d -fingerprints"; | |
| 19 } | |
| 20 system("$command"); | |
| 21 |