Mercurial > repos > deepakjadmin > padel_descriptors_test1
changeset 19:79ae5df9a27e draft default tip
Uploaded
| author | deepakjadmin |
|---|---|
| date | Thu, 07 Jan 2016 01:23:21 -0500 |
| parents | 504061c1f812 |
| children | |
| files | padelnew.xml |
| diffstat | 1 files changed, 2 insertions(+), 2 deletions(-) [+] |
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--- a/padelnew.xml Thu Jan 07 01:19:12 2016 -0500 +++ b/padelnew.xml Thu Jan 07 01:23:21 2016 -0500 @@ -11,10 +11,10 @@ #if '.smi' in $input.name /bin/mkdir $input.extra_files_path; ln -s $input $input.extra_files_path/molecule.smi; -/usr/bin/java -jar \$PADEL_PATH/testpadel/PaDEL-Descriptor.jar -dir $input.extra_files_path/molecule.smi -2d $detectaromaticity $removesalt $standardizenitro $convert3d $retain3d $coordinate $fingerprint $retainorder -file $descriptor -log > $log ; +/usr/bin/java -jar \$PADEL_PATH/PaDEL-Descriptor.jar -dir $input.extra_files_path/molecule.smi -2d $detectaromaticity $removesalt $standardizenitro $convert3d $retain3d $coordinate $fingerprint $retainorder -file $descriptor -log > $log ; /bin/rm -rf $input.extra_files_path; #else -/usr/bin/java -jar \$PADEL_PATH/testpadel/PaDEL-Descriptor.jar -dir $input -2d $detectaromaticity $removesalt $standardizenitro $convert3d $retain3d $coordinate $fingerprint $retainorder -file $descriptor -log >$log +/usr/bin/java -jar \$PADEL_PATH/PaDEL-Descriptor.jar -dir $input -2d $detectaromaticity $removesalt $standardizenitro $convert3d $retain3d $coordinate $fingerprint $retainorder -file $descriptor -log >$log #end if </command>