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C++ C CMake Other
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Description =========== This directory contains the means to build the programs plurality, triphic and loob. Plurality is a program that searches a database for molecules with given pharmacophore. Triphic searches a database for molecules which have pharmacophore features in a similar orientation to some or all of the features in a query molecule. Loob creates 3D pharmacophore fingerprints for a database of molecules. See the docs directory for instructions on running the programs, and test_dir for some useful example files. Building ======== Requires: a recent version of OEChem, a relatively recent version of Boost (1.55 and 1.60 are known to work) and an installation of OpenMPI (1.6.3 and 1.8.5 are known to work). You will also now need libtautenum.a in the src directory. This is generated when the project TautEnum is built, which should be available from where you obtained this program. The tautenum library allows the application of an ionisation and tautomer model on-the-fly in an attempt to make the search more physiologically meaningful. To build the programs, use the CMakeLists.txt file in the src directory. It requires the following environment variable to point to relevant place: OE_DIR - the top level of an OEChem distribution. Then cd to src and do something like: mkdir dev-build cd dev-build cmake -DCMAKE_BUILD_TYPE=DEBUG .. make If all goes to plan, this will make a directory src/../exe_DEBUG with the executables in it. These will have debugging information in them. For a release version: mkdir prod-build cd prod-build cmake -DCMAKE_BUILD_TYPE=RELEASE .. make and you'll get stuff in src/../exe_RELEASE which should have full compiler optimisation applied. If you're not wanting to use the system-supplied Boost distribution in /usr/include then set BOOST_ROOT to point to the location of a recent (>1.48) build of the Boost libraries. On my Centos 6.5 machine, the system boost is 1.41 which isn't good enough. You will also probably need to use '-DBoost_NO_BOOST_CMAKE=TRUE' when running cmake: cmake -DCMAKE_BUILD_TYPE=RELEASE -DBoost_NO_BOOST_CMAKE=TRUE .. David Cosgrove AstraZeneca 28th August 2015 email@example.com