Mercurial > repos > bgruening > package_chemfp_1_1

annotate tool_dependencies.xml @ 1:3e3356b13281

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ChemicalToolBoX update.
author Bjoern Gruening <bjoern.gruening@gmail.com>
date Mon, 27 May 2013 16:52:37 +0200
parents 00e31088ff16
children 616ee8e4abf4
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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">$INSTALL_DIR/lib/python</action>
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7 <action type="shell_command">export PYTHONPATH=$PYTHONPATH:$INSTALL_DIR/lib/python &amp;&amp; python setup.py install --home $INSTALL_DIR --install-scripts $INSTALL_DIR/bin</action>
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9 <!-- apply one small patched file, to support the query-format target-format commandline options -->
3e3356b13281 ChemicalToolBoX update.
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10 <action type="download_file">http://chem-fingerprints.googlecode.com/hg-history/1281bfcb470b84f5e75250dfa041345d280dde30/chemfp/commandline/simsearch.py</action>
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11 <action type="shell_command">rm $INSTALL_DIR/lib/python/chemfp/commandline/simsearch.py</action>
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12 <action type="move_file">
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13 <source>simsearch.py</source>
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14 <destination>$INSTALL_DIR/lib/python/chemfp/commandline/</destination>
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15 </action>
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16 <!-- end patching -->
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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 and rdkit 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>