Mercurial > repos > bgruening > chemfp
changeset 10:4b5cb4328146
Uploaded
author | bgruening |
---|---|
date | Sat, 11 May 2013 17:31:10 -0400 |
parents | 18617b9fc70e |
children | 9e2e43fde5fe |
files | tool_dependencies.xml |
diffstat | 1 files changed, 1 insertions(+), 17 deletions(-) [+] |
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--- a/tool_dependencies.xml Sat May 11 17:12:34 2013 -0400 +++ b/tool_dependencies.xml Sat May 11 17:31:10 2013 -0400 @@ -8,23 +8,7 @@ <package name="matplotlib" version="1.2.1"> <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_matplotlib_1_2" owner="bgruening" changeset_revision="f2c19c75befd" /> </package> - <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 as underlying toolkit. - Compiling chemfp requires gcc and a python2.5+ version.</readme> + <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_chemfp_1_1" owner="bgruening" changeset_revision="00e31088ff16" /> </package> </tool_dependency>