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Requirements

1. CMake 2.4 or newer
2. A C++ compiler (e.g. GCC)

3. OpenBabel Installation instruction (If you have already installed OpenBabel, skip to LIGSIFT compilation)
   (a) Download OpenBabel (v2.4.0) from https://sourceforge.net/projects/openbabel/files/openbabel/2.4.0/openbabel-openbabel-2-4-0.tar.gz/download (b) tar zxf openbabel-2.4.0.tar.gz

     OR get the latest version from git using

   git clone https://github.com/openbabel/openbabel.git

   (c) mkdir -p obbuild (d) cd obbuild (e) cmake ../openbabel-2.4.X OR cmake ../openbabel If you don't have root permissions or you want to install at a different location: cmake ../openbabel-2.4.X -DCMAKE_INSTALL_PREFIX=/home/ambrish/bin/ (f) make (g) make test (i) make install If everything worked perfectly, you should have an obabel executable as /usr/local/bin/obabel or /home/ambrish/bin/openbabel/bin/obabel (depending on how you run cmake).

This version of LIGSIFT (v1.3) has been tested for openbabel-2.4.1

OTHER ENVIORNMENT VARIABLES TO SET: export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/ambrish/bin/openbabel/lib/ export BABEL_LIBDIR=/home/ambrish/bin/openbabel/lib/openbabel/2.4.1/ export BABEL_DATADIR=/home/ambrish/bin/openbabel/share/openbabel/2.4.1/

Compiling LIGSIFT

4. Download LIGSIFT from git using

   git clone https://github.com/ambrishroy/LIGSIFT.git

5. cd LIGSIFT

6. vi Makefile You may need to change your compiler (if not GCC) and CFLAGS and LDFLAGS (if you have installed OpenBabel at non-default location)

7. make

8. Everything should compile normally and you will have LIGSIFT executable in the directory.

You can enjoy fishing molecules now :)

Please send your comments and suggestions to : ambrish.roy AT gmail.com