Mercurial > repos > iuc > package_chemfp_1_1
view tool_dependencies.xml @ 1:b93c068b0920 draft
planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/packages/package_chemfp_1_1 commit e10d6e2c4435771dc6f44d940359c1a31c0d6742-dirty
author | iuc |
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date | Fri, 17 Jul 2015 10:17:07 -0400 |
parents | f2676c09c535 |
children | cb2b38ca9d96 |
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<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 --install-lib $INSTALL_DIR/lib/python --install-scripts $INSTALL_DIR/bin </action> <!-- apply one small patched file, to support the query-format target-format commandline options <action type="download_file">http://chem-fingerprints.googlecode.com/hg-history/1281bfcb470b84f5e75250dfa041345d280dde30/chemfp/commandline/simsearch.py</action>--> <action type="download_file">http://share.gruenings.eu/simsearch.py</action> <action type="shell_command">rm $INSTALL_DIR/lib/python/chemfp/commandline/simsearch.py</action> <action type="move_file"> <source>simsearch.py</source> <destination>$INSTALL_DIR/lib/python/chemfp/commandline/</destination> </action> <!-- end patching --> <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>