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1 <tool_dependency>
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2 <package name="chemfp" version="1.1p1">
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3 <install version="1.0">
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4 <actions>
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5 <action type="download_by_url">http://chem-fingerprints.googlecode.com/files/chemfp-1.1p1.tar.gz</action>
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6 <action type="make_directory">$INSTALL_DIR/lib/python</action>
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7 <action type="shell_command">
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8 export PYTHONPATH=$PYTHONPATH:$INSTALL_DIR/lib/python &&
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9 python setup.py install --install-lib $INSTALL_DIR/lib/python --install-scripts $INSTALL_DIR/bin
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10 </action>
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11
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12 <!-- apply one small patched file, to support the query-format target-format commandline options
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13 <action type="download_file">http://chem-fingerprints.googlecode.com/hg-history/1281bfcb470b84f5e75250dfa041345d280dde30/chemfp/commandline/simsearch.py</action>-->
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14 <action type="download_file">http://share.gruenings.eu/simsearch.py</action>
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15 <action type="shell_command">rm $INSTALL_DIR/lib/python/chemfp/commandline/simsearch.py</action>
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16 <action type="move_file">
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17 <source>simsearch.py</source>
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18 <destination>$INSTALL_DIR/lib/python/chemfp/commandline/</destination>
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19 </action>
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20 <!-- end patching -->
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21
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22 <action type="set_environment">
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23 <environment_variable name="PYTHONPATH" action="append_to">$INSTALL_DIR/lib/python</environment_variable>
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24 <environment_variable name="PATH" action="prepend_to">$INSTALL_DIR/bin</environment_variable>
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25 </action>
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26 </actions>
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27 </install>
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28 <readme>
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29 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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30 from structure files. chemfp supports the free Open Babel and RDKit toolkits and the proprietary OEChem toolkit.
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31 Currently the Galaxy-wrappers are using openbabel and rdkit as underlying toolkit.
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32 Compiling chemfp requires gcc and a python2.5+ version.</readme>
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33 </package>
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34 </tool_dependency>
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