diff --git a/easybuild/easyconfigs/r/rDock/rDock-24.03.192-GCCcore-13.3.0.eb b/easybuild/easyconfigs/r/rDock/rDock-24.03.192-GCCcore-13.3.0.eb new file mode 100644 index 00000000000..ac6f496471c --- /dev/null +++ b/easybuild/easyconfigs/r/rDock/rDock-24.03.192-GCCcore-13.3.0.eb @@ -0,0 +1,53 @@ +# Author: J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'ConfigureMake' + +name = 'rDock' +version = '24.03.192' + +homepage = 'https://rdock.github.io/' +description = """ +rDock is a fast and versatile Open Source docking program that can be used to dock small +molecules against proteins and nucleic acids. It is designed for High Throughput Virtual +Screening (HTVS) campaigns and Binding Mode prediction studies. +""" + +toolchain = {'name': 'GCCcore', 'version': '13.3.0'} + +source_urls = ['https://github.com/CBDD/rDock/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['4cb4267831a30010d2bca7daf13f74ab113df2c19a140859e9878a02038f551b'] + +builddependencies = [ + ('binutils', '2.42'), +] +dependencies = [ + ('tcsh', '6.24.13'), + ('popt', '1.19'), +] + +configure_without_installdir = True +configure_cmd = ' ' + +preinstallopts = 'export PREFIX=%(installdir)s && ' + +runtest = 'test' + +postinstallcmds = [ + 'sed -i "s|/bin/csh -f|/usr/bin/env tcsh|" %(installdir)s/bin/make_grid.csh ; ', + 'cp -ra %(builddir)s/%(name)s-%(version)s/scripts %(installdir)s ; ', + 'sed -i "s|/bin/csh -f|/usr/bin/env tcsh|" %(installdir)s/scripts/make_grid.csh ; ', + 'cp -ra %(builddir)s/%(name)s-%(version)s/data %(installdir)s ; ', +] + +sanity_check_paths = { + 'files': ['bin/rbhtfinder', 'bin/sdreport', 'bin/run_rbdock.pl', 'lib/libRbt.so'], + 'dirs': ['include', 'scripts', 'data'], +} + +sanity_check_commands = [ + 'rbdock --help', + 'rbcavity --help', +] + +moduleclass = 'bio'