|
0
|
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>
|
