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0
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1 <tool_dependency>
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2 <package name="numpy" version="1.7.1">
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3
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3 <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_numpy_1_7" owner="bgruening" changeset_revision="c3041382815c" prior_installation_required="True" />
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0
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4 </package>
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5 <package name="boost" version="1.53.0">
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4
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6 <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_boost_1_53" owner="bgruening" changeset_revision="f4209b50c801" prior_installation_required="True" />
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0
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7 </package>
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8
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9 <package name="rdkit" version="2012_12_1">
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10 <install version="1.0">
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11 <actions>
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3
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12 <!-- first action is always downloading -->
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13 <action type="download_by_url">http://downloads.sourceforge.net/project/rdkit/rdkit/Q4_2012/RDKit_2012_12_1.tgz</action>
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14
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15 <!-- populate the environment variables from the dependend repos -->
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16 <action type="set_environment_for_install">
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17 <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_numpy_1_7" owner="bgruening" changeset_revision="c3041382815c">
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18 <package name="numpy" version="1.7.1" />
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19 </repository>
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0
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20 </action>
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3
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21 <action type="set_environment_for_install">
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4
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22 <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_boost_1_53" owner="bgruening" changeset_revision="f4209b50c801">
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3
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23 <package name="boost" version="1.53.0" />
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24 </repository>
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0
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25 </action>
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26
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27 <action type="shell_command">export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:`pwd`/lib/ &&
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28 export PYTHONPATH=$PYTHONPATH:`pwd`/ &&
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29 mkdir build &&
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30 cd build &&
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31 cmake .. -DBOOST_ROOT=$BOOST_ROOT_DIR -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/rdkit/ -DRDK_INSTALL_INTREE=OFF</action>
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32 <action type="shell_command">cd ./build && make </action>
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33 <action type="shell_command">cd ./build && make install</action>
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34
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35 <action type="set_environment">
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36 <environment_variable name="PATH" action="prepend_to">$INSTALL_DIR/rdkit/bin</environment_variable>
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37 <environment_variable name="PYTHONPATH" action="prepend_to">$INSTALL_DIR/rdkit/lib/</environment_variable>
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38 </action>
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39 </actions>
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40 </install>
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1
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41 <readme>Compiling rdkit requires cmake, python headers, sqlite3, flex and bison.</readme>
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42 </package>
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43 </tool_dependency>
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