dualword / ligsift Goto Github PK

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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