Mercurial > repos > bgruening > chemical_data_sources
comparison get_pubchem/get_pubchem_as_smiles.xml @ 2:b65518a007fa draft
Uploaded
| author | bgruening |
|---|---|
| date | Sun, 08 Sep 2013 09:42:57 -0400 |
| parents | f653fd06f055 |
| children | 021f0ef9474f |
comparison
equal
deleted
inserted
replaced
| 1:17a3f755d472 | 2:b65518a007fa |
|---|---|
| 1 <tool id="ctb_pubchem_download_as_smiles" name="PubChem Download" Version="0.1" > | 1 <tool id="ctb_pubchem_download_as_smiles" name="PubChem Download" Version="0.1" > |
| 2 <description>as canonical SMILES</description> | 2 <description>as canonical SMILES</description> |
| 3 <requirements> | |
| 4 <requirement type="package" version="2.3.2">openbabel</requirement> | |
| 5 </requirements> | |
| 3 <command interpreter="python"> | 6 <command interpreter="python"> |
| 4 get_pubchem_as_smiles.py | 7 get_pubchem_as_smiles.py |
| 5 -o $pubchem_smi | 8 -o $pubchem_smi |
| 6 -p 10 | 9 -p 4 |
| 7 2>&1 | 10 2>&1 |
| 8 </command> | 11 </command> |
| 9 <inputs> | 12 <inputs> |
| 10 <param name="infile" type="select" display="radio" size="250" label="Load all pubchem files and convert them to canonical smiles." /> | 13 <param name="infile" type="select" display="radio" size="250" label="Load all pubchem files and convert them to canonical smiles." /> |
| 11 </inputs> | 14 </inputs> |