Mercurial > repos > bgruening > confab
comparison confab.xml @ 2:e7bb18ef7f54
Uploaded
| author | bgruening |
|---|---|
| date | Fri, 26 Apr 2013 10:03:04 -0400 |
| parents | ea7816847e5e |
| children | 6c8f72ee4a51 |
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| 1:49274c60f392 | 2:e7bb18ef7f54 |
|---|---|
| 1 <tool id="confab" name="Conformer calculation" > | 1 <tool id="confab" name="Conformer calculation" version="0.1"> |
| 2 <description>for molecules (confab)</description> | 2 <description>for molecules (confab)</description> |
| 3 <requirements> | 3 <requirements> |
| 4 <requirement type="package" version="1.0.1">confab</requirement> | 4 <requirement type="package" version="1.0.1">confab</requirement> |
| 5 </requirements> | 5 </requirements> |
| 6 <command> confab | 6 <command> confab |
| 19 <param name='energy' type='float' value='50.0' label='Energy cutoff (in kcal/mol)' /> | 19 <param name='energy' type='float' value='50.0' label='Energy cutoff (in kcal/mol)' /> |
| 20 <param name='conformers' type='integer' value='100000' label='Max number of conformers to test' /> | 20 <param name='conformers' type='integer' value='100000' label='Max number of conformers to test' /> |
| 21 <param name='first_conformer' type='boolean' label='Include the input conformation as the first conformer' truevalue='-a' falsevalue='' /> | 21 <param name='first_conformer' type='boolean' label='Include the input conformation as the first conformer' truevalue='-a' falsevalue='' /> |
| 22 </inputs> | 22 </inputs> |
| 23 <outputs> | 23 <outputs> |
| 24 <data format="sdf" name="outfile"/> | 24 <data format="sdf" name="outfile" label="${tool.name} on ${on_string}"/> |
| 25 </outputs> | 25 </outputs> |
| 26 <tests> | 26 <tests> |
| 27 <test> | 27 <test> |
| 28 <param name="infile" value='CID_3033.sdf' ftype='sdf' /> | 28 <param name="infile" value='CID_3033.sdf' ftype='sdf' /> |
| 29 <param name='RMSD' value='0.5' /> | 29 <param name='RMSD' value='0.5' /> |