Mercurial > repos > luis > ball
comparison galaxy_stubs/InteractionConstraintDefiner.xml @ 2:605370bc1def draft default tip
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| author | luis |
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| date | Tue, 12 Jul 2016 12:33:33 -0400 |
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| 1:31013b5cd066 | 2:605370bc1def |
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| 1 <?xml version='1.0' encoding='UTF-8'?> | |
| 2 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.--> | |
| 3 <!--Proposed Tool Section: [Docking]--> | |
| 4 <tool id="InteractionConstraintDefiner" name="InteractionConstraintDefiner" version="1.1.0"> | |
| 5 <description>define interaction constraint</description> | |
| 6 <macros> | |
| 7 <token name="@EXECUTABLE@">InteractionConstraintDefiner</token> | |
| 8 <import>macros.xml</import> | |
| 9 </macros> | |
| 10 <expand macro="stdio"/> | |
| 11 <expand macro="requirements"/> | |
| 12 <command>InteractionConstraintDefiner | |
| 13 | |
| 14 #if $param_res: | |
| 15 -res "$param_res" | |
| 16 #end if | |
| 17 #if $param_s: | |
| 18 -s $param_s | |
| 19 #end if | |
| 20 #if $param_p: | |
| 21 -p $param_p | |
| 22 #end if | |
| 23 #if $param_o: | |
| 24 -o $param_o | |
| 25 #end if | |
| 26 #if $param_option: | |
| 27 -option $param_option | |
| 28 #end if | |
| 29 </command> | |
| 30 <inputs> | |
| 31 <param name="param_res" type="text" size="30" value="<class 'CTDopts.CTDopts._Null'>" label="residue ID" help="(-res) "> | |
| 32 <sanitizer> | |
| 33 <valid initial="string.printable"> | |
| 34 <remove value="'"/> | |
| 35 <remove value="""/> | |
| 36 </valid> | |
| 37 </sanitizer> | |
| 38 </param> | |
| 39 <param name="param_s" type="float" value="0.0" label="desired minimal interation (score) between ligand and specified residue(s)" help="(-s) "/> | |
| 40 <param name="param_p" type="float" value="0.0" label="penalty value" help="(-p) "/> | |
| 41 <param name="param_option" type="data" format="ini" optional="True" value="<class 'CTDopts.CTDopts._Null'>" label="input configuration file" help="(-option) "/> | |
| 42 </inputs> | |
| 43 <expand macro="advanced_options"/> | |
| 44 <outputs> | |
| 45 <data name="param_o" format="ini"/> | |
| 46 </outputs> | |
| 47 <help>This tool allows to define interaction constraints for docking or scoring. | |
| 48 | |
| 49 The constraint to be created will enforce a specified minimal interaction between ligands and the specified residue(s) of the receptor. Please specify residue IDs in the following manner: <chain-ID>:<residue-ID>, e.g. A:57. If you want to use more than one residue, separate their IDs by commas, e.g. A:57,B:17. | |
| 50 | |
| 51 Output of this tool is a ini-file that contains the desired interaction constraint. | |
| 52 | |
| 53 </help> | |
| 54 </tool> |