Mercurial > repos > bgruening > openbabel
comparison modify/remove_protonation_state.xml @ 2:125da3a296ca draft default tip
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author | bgruening |
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date | Wed, 15 Jul 2015 12:13:08 -0400 |
parents | 527ecd2fc500 |
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1:b52872a1755a | 2:125da3a296ca |
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3 <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism> | 3 <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism> |
4 <requirements> | 4 <requirements> |
5 <requirement type="package" version="2.3.2">openbabel</requirement> | 5 <requirement type="package" version="2.3.2">openbabel</requirement> |
6 </requirements> | 6 </requirements> |
7 <command interpreter='python'> | 7 <command interpreter='python'> |
8 <![CDATA[ | |
8 remove_protonation_state.py | 9 remove_protonation_state.py |
9 -i $infile | 10 -i $infile |
10 -o $outfile | 11 -o $outfile |
11 --iformat "${infile.ext}" | 12 --iformat "${infile.ext}" |
12 2>&1 | 13 2>&1 |
14 ]]> | |
13 </command> | 15 </command> |
14 <inputs> | 16 <inputs> |
15 <param name="infile" type="data" format="sdf,smi,mol,inchi" label="Molecule file" help="Dataset missing? See TIP below"/> | 17 <param name="infile" type="data" format="sdf,smi,mol,inchi" label="Molecule file" help="Dataset missing? See TIP below"/> |
16 </inputs> | 18 </inputs> |
17 <outputs> | 19 <outputs> |
20 <tests> | 22 <tests> |
21 <test> | 23 <test> |
22 </test> | 24 </test> |
23 </tests> | 25 </tests> |
24 <help> | 26 <help> |
27 <![CDATA[ | |
25 | 28 |
26 .. class:: infomark | 29 .. class:: infomark |
27 | 30 |
28 **What this tool does** | 31 **What this tool does** |
29 | 32 |
37 | 40 |
38 `Open Babel`_ | 41 `Open Babel`_ |
39 | 42 |
40 .. _Open Babel: http://openbabel.org/wiki/Main_Page | 43 .. _Open Babel: http://openbabel.org/wiki/Main_Page |
41 | 44 |
45 ]]> | |
42 </help> | 46 </help> |
43 </tool> | 47 </tool> |