| Previous changeset 1:17a3f755d472 (2013-08-21) Next changeset 3:021f0ef9474f (2013-09-18) |
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Commit message:
Uploaded |
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modified:
get_pubchem/get_pubchem_as_smiles.py get_pubchem/get_pubchem_as_smiles.xml |
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added:
tool_dependencies.xml |
| b |
| diff -r 17a3f755d472 -r b65518a007fa get_pubchem/get_pubchem_as_smiles.py --- a/get_pubchem/get_pubchem_as_smiles.py Wed Aug 21 03:07:12 2013 -0400 +++ b/get_pubchem/get_pubchem_as_smiles.py Sun Sep 08 09:42:57 2013 -0400 |
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| @@ -13,7 +13,7 @@ import tempfile import shutil -def main(output, processors = 10): +def main(output, processors = 4): output_handle = open(output,'w+') td = tempfile.mkdtemp() |
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| diff -r 17a3f755d472 -r b65518a007fa get_pubchem/get_pubchem_as_smiles.xml --- a/get_pubchem/get_pubchem_as_smiles.xml Wed Aug 21 03:07:12 2013 -0400 +++ b/get_pubchem/get_pubchem_as_smiles.xml Sun Sep 08 09:42:57 2013 -0400 |
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| @@ -1,9 +1,12 @@ <tool id="ctb_pubchem_download_as_smiles" name="PubChem Download" Version="0.1" > <description>as canonical SMILES</description> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> <command interpreter="python"> get_pubchem_as_smiles.py -o $pubchem_smi - -p 10 + -p 4 2>&1 </command> <inputs> |
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| diff -r 17a3f755d472 -r b65518a007fa tool_dependencies.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tool_dependencies.xml Sun Sep 08 09:42:57 2013 -0400 |
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| @@ -0,0 +1,6 @@ +<?xml version="1.0"?> +<tool_dependency> + <package name="openbabel" version="2.3.2"> + <repository changeset_revision="99a10425de93" name="package_openbabel_2_3" owner="iuc" toolshed="http://toolshed.g2.bx.psu.edu" /> + </package> +</tool_dependency> |