Mercurial > repos > iuc > package_chemfp_1_1

comparison tool_dependencies.xml @ 0:f2676c09c535 draft

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author bgruening
date Thu, 15 Aug 2013 03:14:20 -0400
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children b93c068b0920
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-1:000000000000 0:f2676c09c535
1 <tool_dependency>
2 <package name="chemfp" version="1.1p1">
3 <install version="1.0">
4 <actions>
5 <action type="download_by_url">http://chem-fingerprints.googlecode.com/files/chemfp-1.1p1.tar.gz</action>
6 <action type="make_directory">$INSTALL_DIR/lib/python</action>
7 <action type="shell_command">
8 export PYTHONPATH=$PYTHONPATH:$INSTALL_DIR/lib/python &amp;&amp;
9 python setup.py install --install-lib $INSTALL_DIR/lib/python --install-scripts $INSTALL_DIR/bin
10 </action>
11
12 <!-- apply one small patched file, to support the query-format target-format commandline options
13 <action type="download_file">http://chem-fingerprints.googlecode.com/hg-history/1281bfcb470b84f5e75250dfa041345d280dde30/chemfp/commandline/simsearch.py</action>-->
14 <action type="download_file">http://share.gruenings.eu/simsearch.py</action>
15 <action type="shell_command">rm $INSTALL_DIR/lib/python/chemfp/commandline/simsearch.py</action>
16 <action type="move_file">
17 <source>simsearch.py</source>
18 <destination>$INSTALL_DIR/lib/python/chemfp/commandline/</destination>
19 </action>
20 <!-- end patching -->
21
22 <action type="set_environment">
23 <environment_variable name="PYTHONPATH" action="append_to">$INSTALL_DIR/lib/python</environment_variable>
24 <environment_variable name="PATH" action="prepend_to">$INSTALL_DIR/bin</environment_variable>
25 </action>
26 </actions>
27 </install>
28 <readme>
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
30 from structure files. chemfp supports the free Open Babel and RDKit toolkits and the proprietary OEChem toolkit.
31 Currently the Galaxy-wrappers are using openbabel and rdkit as underlying toolkit.
32 Compiling chemfp requires gcc and a python2.5+ version.</readme>
33 </package>
34 </tool_dependency>