Mercurial > repos > deepakjadmin > padel_descriptors_test2
changeset 2:0552efed75f7 draft default tip
Uploaded
author | deepakjadmin |
---|---|
date | Thu, 07 Jan 2016 01:55:21 -0500 |
parents | 9106ed218e47 |
children | |
files | addact.xml removeduplecate.xml |
diffstat | 2 files changed, 55 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/addact.xml Thu Jan 07 01:55:21 2016 -0500 @@ -0,0 +1,36 @@ +<tool id="aaapadel002" name="Merge files"> +<description>"Merge data files of Active and Inactive compounds "</description> +<requirements> + <requirement type="set_environment">PADEL_PATH</requirement> + + +</requirements> + + +<command interpreter="perl">tool2/addact.pl $Input1 $Activity1 $Input2 $Activity2 $Merged_file</command> +<inputs> +<param format="csv" name="Input1" type="data" label="Descriptor File 1" help="Upload Active/Inactive descriptor file in csv format"/> + <!--param name="Activity1" type="select" label="Choose Appropriate Lable"> + <option value = "Active" selected="TRUE">Active</option> + <option value = "Inactive" >Inactive</option> + </param--> + <param name="Activity1" type="text" value="Active" label="Select type of molecules" help="write something which defines data eg active,positive,inactive,negative,etc." > + <validator type="empty_field" message="This field can't be left blank"/> + </param> + + <param format="txt" name="Input2" type="data" label="Descriptor File 2" help="Upload Active/Inactive descriptor file in csv format"/> + <param name="Activity2" type="text" value="Inactive" label="Select type of molecules" help="write something which defines data eg active,positive,inactive,negative,etc."> + <validator type="empty_field" message="This field can't be left blank"/> + </param> + <!--param name="Activity2" type="select" label="Choose appropriate Label"> + <option value = "Inactive" selected= "TRUE">Inactive</option> + <option value = "Active" >Active</option> + </param--> +</inputs> +<outputs> +<data format="csv" name="Merged_file" label="Merged Mega Descriptor File "/> +</outputs> +<help> +Provide descriptor files of active/positive and inactive/negative molecules and assign them properly. +</help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/removeduplecate.xml Thu Jan 07 01:55:21 2016 -0500 @@ -0,0 +1,19 @@ +<tool id="aaapadel003" name="Remove redundancy"> +<description>"Removes Repeated Entry From File"</description> +<requirements> + <requirement type="set_environment">PADEL_PATH</requirement> + + +</requirements> + +<command interpreter="Rscript">tool3/removeduplecate.R $Input1 $Non_redudant_mega_file</command> +<inputs> +<param format="txt" name="Input1" type="data" label="Merged Descriptor File" help="csv format"/> +</inputs> +<outputs> +<data format="csv" name="Non_redudant_mega_file" label="Non-redundant Mega Descriptor File"/> +</outputs> +<help> +run command with Descriptor file and in csv format only .output file will be in CSV format. +</help> +</tool>