# 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 @@
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