# HG changeset patch
# User anmoljh
# Date 1527778312 14400
# Node ID 3353a360ee1d0537edb79109db1f264d5a9853f5
planemo upload commit a1f4dd8eb560c649391ada1a6bb9505893a35272
diff -r 000000000000 -r 3353a360ee1d PaDEL-descriptor.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/PaDEL-descriptor.xml Thu May 31 10:51:52 2018 -0400
@@ -0,0 +1,144 @@
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+ padeldescriptor
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+"PaDEL Descriptor Calculation Tool"
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+ $log;
+ /bin/rm -rf $input.extra_files_path;
+#else
+ /usr/bin/java -jar \$PADELPATH/PaDEL-Descriptor.jar
+ -dir $input
+ $coordinate2d
+ -maxruntime $maxruntime
+ -waitingjobs $maxjob
+ -threads $thread
+ $detectaromaticity
+ $removesalt
+ $standardizenitro
+ $convert3d
+ $retain3d
+ $coordinate3d
+ $fingerprint
+ $retainorder
+ -file $descriptor -log > $log;
+#end if
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+]]>
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+ Input may be any sdf,smile or mol2 file and output file will be in CSV format.
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diff -r 000000000000 -r 3353a360ee1d tool_dependencies.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/tool_dependencies.xml Thu May 31 10:51:52 2018 -0400
@@ -0,0 +1,6 @@
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