Pharmacophore tool based on OpenEye toolkits
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docs
src
test_dir
LICENSE
README

README

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

davidacosgroveaz@gmail.com