Mercurial > repos > bgruening > chemical_data_sources
diff get_pubchem/get_pubchem_as_smiles.xml @ 0:f653fd06f055 draft
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author | bgruening |
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date | Thu, 15 Aug 2013 03:23:17 -0400 |
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children | b65518a007fa |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/get_pubchem/get_pubchem_as_smiles.xml Thu Aug 15 03:23:17 2013 -0400 @@ -0,0 +1,36 @@ +<tool id="ctb_pubchem_download_as_smiles" name="PubChem Download" Version="0.1" > + <description>as canonical SMILES</description> + <command interpreter="python"> + get_pubchem_as_smiles.py + -o $pubchem_smi + -p 10 + 2>&1 + </command> + <inputs> + <param name="infile" type="select" display="radio" size="250" label="Load all pubchem files and convert them to canonical smiles." /> + </inputs> + <outputs> + <data format="smi" name="pubchem_smi" /> + </outputs> + <tests> + </tests> + <help> + +.. class:: infomark + +**What this tool does** + +This tool will fetch one PubChem_ file after another and convert them to canonical SMILES. + +.. _PubChem: http://pubchem.ncbi.nlm.nih.gov/ + +----- + +.. class:: infomark + +**Output** + +The output will be one large SMILES file. + + </help> +</tool>