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comparison macros.xml @ 0:a7520d5c81e2 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
author rnateam
date Thu, 16 Apr 2020 12:13:18 +0000
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-1:000000000000 0:a7520d5c81e2
1 <macros>
2 <token name="@VERSION@">0.1.1</token>
3 <xml name="requirements">
4 <requirements>
5 <requirement type="package" version="3.7">python</requirement>
6 <requirement type="package" version="0.25.2">yank</requirement>
7 <requirement type="package" version="1.6">pdbfixer</requirement>
8 <requirement type="package" version="0.6.0">openforcefield</requirement>
9 <requirement type="package" version="3.2.0">parmed</requirement>
10 <requirement type="package" version="@VERSION@">openduck</requirement>
11 </requirements>
12 </xml>
13 <xml name="interaction_params">
14 <section name="ia" title="Parameters for the protein-ligand interaction" expanded="true">
15 <param argument="chain_sel" type="text" label="Chain ID for selection" help="E.g. 'A', 'B', etc.">
16 <validator type="regex" message="Invalid chain ID">^[A-Z]$</validator>
17 </param>
18 <param argument="res_sel" type="text" label="Three letter residue code for selection" help="E.g. 'ASP', 'TYR', etc.">
19 <validator type="regex" message="Invalid chain ID">^[A-Z]{3}$</validator>
20 </param>
21 <param argument="resid_sel" type="text" label="Residue ID for selection" help="Position of residue in sequence, e.g. 163">
22 <validator type="regex" message="Invalid chain ID">^[0-9]+$</validator>
23 </param>
24 <param argument="atom_sel" type="text" label="Atom to select within the chosen residue" help="E.g. 'OD2'">
25 <validator type="regex" message="Invalid chain ID">^[A-Z0-9]+$</validator>
26 </param>
27 </section>
28 </xml>
29 <xml name="tar_param">
30 <param argument="return_tar" type="boolean" checked="true" label="Return a tar file?" help="Return a tar file containing all files produced during the simulations."/>
31 </xml>
32 <xml name="tar_output">
33 <data name="tar" format="tar" from_work_dir="allfiles.tar.gz" label="${tool.name} tarball">
34 <filter>return_tar</filter>
35 </data>
36 </xml>
37 <xml name="citations">
38 <citations>
39 <citation type="doi">10.1038/nchem.2660</citation>
40 <citation type="bibtex">
41 @misc{Bradley2019,
42 author = {Bradley, Anthony},
43 title = {OpenDUck source code},
44 year = {2019},
45 publisher = {GitHub},
46 journal = {GitHub repository},
47 howpublished = {URL: https://github.com/xchem/duck},
48 commit = {b98bb78284e9c92837ac1e69fc2f06306ab1e28c}
49 }
50 </citation>
51 </citations>
52 </xml>
53 </macros>