# HG changeset patch # User deepakjadmin # Date 1482597635 18000 # Node ID e22b7430ba3a782448fdcbb8870b459f2b8f8aaa # Parent 662b81ac6217c62a8f8f064f57db84758c0729b1 Uploaded diff -r 662b81ac6217 -r e22b7430ba3a padelnew.xml --- a/padelnew.xml Thu Jan 14 05:54:37 2016 -0500 +++ b/padelnew.xml Sat Dec 24 11:40:35 2016 -0500 @@ -10,10 +10,10 @@ #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/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 $coordinate2d $detectaromaticity $removesalt $standardizenitro $convert3d $retain3d $coordinate3d $fingerprint $retainorder -file $descriptor -log > $log ; /bin/rm -rf $input.extra_files_path; #else -/usr/bin/java -jar \$PADEL_PATH/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 $coordinate2d $detectaromaticity $removesalt $standardizenitro $convert3d $retain3d $coordinate3d $fingerprint $retainorder -file $descriptor -log >$log #end if @@ -46,10 +46,16 @@ - + + + + + + +