Intel Mac OS X

Under Mac OS X, due to the free availability of XCode Tools which can be freely downloaded upon registration, we did not attempt to build Open3DQSAR with other tools. For BLAS and LAPACK functionality, we could not rely on the Accelerate Framework bundled in the XCode Tools since, as of Mac OS X 10.7, it is not thread-safe.

Therefore you will need to build and install the ATLAS libraries including full LAPACK functionality according to the instructions reported on the ATLAS website.
Open3DQSAR depends on the libedit library for advanced command line editing functionalities; the latter is included in the Open3DQSAR distribution.
Move to the folder where you have downloaded open3dqsar-X.Y.tar.bz2, where X and Y are the major and minor version numbers, and type:

$ tar -xjf open3dqsar-X.Y.tar.bz2
$ cd open3dqsar-X.Y/libedit-YYYYMMDD-3.0
$ ./configure CC=gcc-4.2 CFLAGS="-Wall -O2 -m64" \
       --prefix=/build --libdir=/build/lib64
$ make
$ make install

Then move up one folder and build open3dqsar:

$ cd ..
$ ./bootstrap
$ ./configure CC=gcc-4.2 \
        CFLAGS="-Wall -O3 -msse3 -m64 \
        -I/build/include" \
        LDFLAGS="-L/build/lib64" \
        --with-atlas \
        --prefix=/build --libdir=/build/lib64
$ make
$ make install

These commands will build Open3DQSAR for a 64-bit CPU with SSE3 extensions and install the open3dqsar executable binary into /build/bin and documentation into /build/share/doc/Open3DQSAR. You might have to tweak the value of the CC variable according to the version of your XCode Tools.

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Last update:
May 31. 2015 20:39:42

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