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0
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1 <tool_dependency>
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6
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2 <package name="rdkit" version="2012_12_1">
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3 <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_rdkit_2012_12" owner="bgruening" changeset_revision="0adc830e7d71" />
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4 </package>
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5 <package name="numpy" version="1.7.1">
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6 <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_numpy_1_7" owner="bgruening" changeset_revision="c3041382815c" />
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7 </package>
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8 <package name="matplotlib" version="1.2.1">
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9 <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_matplotlib_1_2" owner="bgruening" changeset_revision="b0c9b976b4d9" />
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10 </package>
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11
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0
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12 <package name="chemfp" version="1.1p1">
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13 <install version="1.0">
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14 <actions>
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15 <action type="download_by_url">http://chem-fingerprints.googlecode.com/files/chemfp-1.1p1.tar.gz</action>
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16 <action type="make_directory">$INSTALL_DIR/lib/python</action>
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17 <action type="shell_command">export PYTHONPATH=$PYTHONPATH:$INSTALL_DIR/lib/python && python setup.py install --home $INSTALL_DIR --install-scripts $INSTALL_DIR/bin</action>
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18 <action type="set_environment">
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19 <environment_variable name="PYTHONPATH" action="append_to">$INSTALL_DIR/lib/python</environment_variable>
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20 <environment_variable name="PATH" action="prepend_to">$INSTALL_DIR/bin</environment_variable>
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21 </action>
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22 </actions>
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23 </install>
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24 <readme>
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25 The core chemfp functionality does not depend on a third-party library but you will need a chemistry toolkit in order to generate new fingerprints
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26 from structure files. chemfp supports the free Open Babel and RDKit toolkits and the proprietary OEChem toolkit.
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27 Currently the Galaxy-wrappers are using openbabel as underlying toolkit.
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28 Compiling chemfp requires gcc and a python2.5+ version.</readme>
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29 </package>
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30 </tool_dependency>
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