# HG changeset patch # User iuc # Date 1437142627 14400 # Node ID b93c068b0920d3ff24ef7c42564e57ebefc02898 # Parent f2676c09c5354882484a97a70000ac79c9dd88d1 planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/packages/package_chemfp_1_1 commit e10d6e2c4435771dc6f44d940359c1a31c0d6742-dirty diff -r f2676c09c535 -r b93c068b0920 tool_dependencies.xml --- a/tool_dependencies.xml Thu Aug 15 03:14:20 2013 -0400 +++ b/tool_dependencies.xml Fri Jul 17 10:17:07 2015 -0400 @@ -5,11 +5,11 @@ http://chem-fingerprints.googlecode.com/files/chemfp-1.1p1.tar.gz $INSTALL_DIR/lib/python - export PYTHONPATH=$PYTHONPATH:$INSTALL_DIR/lib/python && + export PYTHONPATH=$PYTHONPATH:$INSTALL_DIR/lib/python && python setup.py install --install-lib $INSTALL_DIR/lib/python --install-scripts $INSTALL_DIR/bin - http://share.gruenings.eu/simsearch.py rm $INSTALL_DIR/lib/python/chemfp/commandline/simsearch.py @@ -26,7 +26,7 @@ - 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 + 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.