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1 <?xml version="1.0"?>
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2 <tool_dependency>
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3 <package name="numpy" version="1.7.1">
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4 <repository changeset_revision="74c21f9bdc39" name="package_numpy_1_7" owner="iuc" prior_installation_required="True" toolshed="http://toolshed.g2.bx.psu.edu" />
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5 </package>
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6 <package name="openbabel" version="2.3.2">
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7 <repository changeset_revision="99a10425de93" name="package_openbabel_2_3" owner="iuc" prior_installation_required="True" toolshed="http://toolshed.g2.bx.psu.edu" />
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8 </package>
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9 <package name="rdkit" version="2012_12_1">
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10 <repository changeset_revision="2ab9cdc5cd14" name="package_rdkit_2012_12" owner="iuc" prior_installation_required="True" toolshed="http://toolshed.g2.bx.psu.edu" />
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11 </package>
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12 <package name="silicos_it" version="1.0.1">
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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">https://github.com/bgruening/silicos-it_store/raw/master/strip-it/strip-it-1.0.2.tar.gz</action>
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16
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17 <!-- populate the environment variables from the dependend repos
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18 $OPENBABEL_INCLUDE_DIR and $OPENBABEL_LIB_DIR
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19 -->
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20 <action type="set_environment_for_install">
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21 <repository changeset_revision="99a10425de93" name="package_openbabel_2_3" owner="iuc" toolshed="http://toolshed.g2.bx.psu.edu">
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22 <package name="openbabel" version="2.3.2" />
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23 </repository>
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24 </action>
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25
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26 <!--compiling strip-it -->
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27 <action type="shell_command">
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28 cmake . -DOPENBABEL2_INCLUDE_DIRS=$OPENBABEL_INCLUDE_DIR/openbabel-2.0/ -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/strip-it/ -DOPENBABEL2_LIBRARIES=$OPENBABEL_LIB_DIR/libopenbabel.so &&
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29 make &&
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30 make install</action>
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31 <action type="set_environment">
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32 <environment_variable action="prepend_to" name="PATH">$INSTALL_DIR/strip-it/bin</environment_variable>
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33 </action>
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34
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35 <!-- compiling align-it -->
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36 <action type="shell_command">wget https://github.com/bgruening/silicos-it_store/raw/master/align-it/align-it-1.0.3.tar.gz</action>
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37 <action type="shell_command">tar xfvz align-it-1.0.3.tar.gz &&
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38 cd align-it-1.0.3 &&
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39 cmake . -DOPENBABEL2_INCLUDE_DIRS=$OPENBABEL_INCLUDE_DIR/openbabel-2.0/ -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/align-it/ -DOPENBABEL2_LIBRARIES=$OPENBABEL_LIB_DIR/libopenbabel.so &&
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40 make &&
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41 make install</action>
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42 <action type="set_environment">
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43 <environment_variable action="prepend_to" name="PATH">$INSTALL_DIR/align-it/bin</environment_variable>
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44 </action>
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45
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46 <!-- compiling shape-it -->
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47 <action type="shell_command">wget https://github.com/bgruening/silicos-it_store/raw/master/shape-it/shape-it-1.0.1.tar.gz</action>
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48 <action type="shell_command">tar xfvz shape-it-1.0.1.tar.gz &&
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49 cd shape-it-1.0.1 &&
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50 cmake . -DOPENBABEL2_INCLUDE_DIRS=$OPENBABEL_INCLUDE_DIR/openbabel-2.0/ -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/shape-it/ -DOPENBABEL2_LIBRARIES=$OPENBABEL_LIB_DIR/libopenbabel.so &&
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51 make &&
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52 make install</action>
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53 <action type="set_environment">
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54 <environment_variable action="prepend_to" name="PATH">$INSTALL_DIR/shape-it/bin</environment_variable>
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55 </action>
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56
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57 </actions>
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58 </install>
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59 <readme>Compiling silicos-it requires g++ and CMake 2.4+.</readme>
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60 </package>
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61 </tool_dependency>
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