Mercurial > repos > bgruening > package_chemfp_1_1
changeset 0:00e31088ff16
Uploaded
author | bgruening |
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date | Sat, 11 May 2013 17:25:40 -0400 |
parents | |
children | 3e3356b13281 |
files | tool_dependencies.xml |
diffstat | 1 files changed, 20 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tool_dependencies.xml Sat May 11 17:25:40 2013 -0400 @@ -0,0 +1,20 @@ +<tool_dependency> + <package name="chemfp" version="1.1p1"> + <install version="1.0"> + <actions> + <action type="download_by_url">http://chem-fingerprints.googlecode.com/files/chemfp-1.1p1.tar.gz</action> + <action type="make_directory">$INSTALL_DIR/lib/python</action> + <action type="shell_command">export PYTHONPATH=$PYTHONPATH:$INSTALL_DIR/lib/python && python setup.py install --home $INSTALL_DIR --install-scripts $INSTALL_DIR/bin</action> + <action type="set_environment"> + <environment_variable name="PYTHONPATH" action="append_to">$INSTALL_DIR/lib/python</environment_variable> + <environment_variable name="PATH" action="prepend_to">$INSTALL_DIR/bin</environment_variable> + </action> + </actions> + </install> + <readme> + 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 + from structure files. chemfp supports the free Open Babel and RDKit toolkits and the proprietary OEChem toolkit. + Currently the Galaxy-wrappers are using openbabel and rdkit as underlying toolkit. + Compiling chemfp requires gcc and a python2.5+ version.</readme> + </package> +</tool_dependency>