Mercurial > repos > bgruening > openbabel
annotate modify/remove_protonation_state.xml @ 15:ec87a42dccec
ChemicalToolBoX update.
| author | Bjoern Gruening <bjoern.gruening@gmail.com> |
|---|---|
| date | Sat, 01 Jun 2013 20:02:50 +0200 |
| parents | e8dce9596b4c |
| children | 3d3e7c1d0f49 |
| rev | line source |
|---|---|
|
15
ec87a42dccec
ChemicalToolBoX update.
Bjoern Gruening <bjoern.gruening@gmail.com>
parents:
1
diff
changeset
|
1 <tool id="ctb_remove_protonation_state" name="Remove protonation state" version="0.1"> |
| 0 | 2 <description>of every atom</description> |
| 3 <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism> | |
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15
ec87a42dccec
ChemicalToolBoX update.
Bjoern Gruening <bjoern.gruening@gmail.com>
parents:
1
diff
changeset
|
4 <requirements> |
|
ec87a42dccec
ChemicalToolBoX update.
Bjoern Gruening <bjoern.gruening@gmail.com>
parents:
1
diff
changeset
|
5 <requirement type="package" version="2.3.2">openbabel</requirement> |
|
ec87a42dccec
ChemicalToolBoX update.
Bjoern Gruening <bjoern.gruening@gmail.com>
parents:
1
diff
changeset
|
6 </requirements> |
| 0 | 7 <command interpreter='python'> |
| 8 remove_protonation_state.py | |
| 9 -i $infile | |
| 10 -o $outfile | |
| 11 --iformat "${infile.ext}" | |
| 12 2>&1 | |
| 13 </command> | |
| 14 <inputs> | |
| 15 <param name="infile" type="data" format="sdf,smi,mol,inchi" label="Molecule file" help="Dataset missing? See TIP below"/> | |
| 16 </inputs> | |
| 17 <outputs> | |
| 1 | 18 <data format_source="infile" name="outfile" /> |
| 0 | 19 </outputs> |
| 20 <tests> | |
| 21 <test> | |
| 22 </test> | |
| 23 </tests> | |
| 24 <help> | |
| 25 | |
| 26 | |
| 27 **What it does** | |
| 28 Remove protonation state of every atom. | |
| 29 | |
| 30 ----- | |
| 31 | |
| 32 </help> | |
| 33 </tool> |