Mercurial > repos > bgruening > chemfp
comparison tool_dependencies.xml @ 0:a8ac5250d59c
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author | bgruening |
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date | Tue, 26 Mar 2013 13:05:41 -0400 |
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children | da72072c9710 |
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-1:000000000000 | 0:a8ac5250d59c |
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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">$INSTALL_DIR/lib/python</action> | |
7 <action type="shell_command">export PYTHONPATH=$PYTHONPATH:$INSTALL_DIR/lib/python && python setup.py install --home $INSTALL_DIR --install-scripts $INSTALL_DIR/bin</action> | |
8 <action type="set_environment"> | |
9 <environment_variable name="PYTHONPATH" action="append_to">$INSTALL_DIR/lib/python</environment_variable> | |
10 <environment_variable name="PATH" action="prepend_to">$INSTALL_DIR/bin</environment_variable> | |
11 </action> | |
12 </actions> | |
13 </install> | |
14 <readme> | |
15 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 | |
16 from structure files. chemfp supports the free Open Babel and RDKit toolkits and the proprietary OEChem toolkit. | |
17 Currently the Galaxy-wrappers are using openbabel as underlying toolkit. | |
18 Compiling chemfp requires gcc and a python2.5+ version.</readme> | |
19 </package> | |
20 </tool_dependency> |