GitHub - ambrishroy/LIGSIFT: LIGSIFT: An open-source tool for ligand structural alignment and virtual screening

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 9 Commits
example		example
Alignment.cpp		Alignment.cpp
Alignment.h		Alignment.h
Common.cpp		Common.cpp
Common.h		Common.h
Coordinate.cpp		Coordinate.cpp
Coordinate.h		Coordinate.h
Eigen.cpp		Eigen.cpp
Eigen.h		Eigen.h
LAP.cpp		LAP.cpp
LAP.h		LAP.h
LIGSIFT		LIGSIFT
Makefile		Makefile
Pharmacophores.cpp		Pharmacophores.cpp
Pharmacophores.h		Pharmacophores.h
README		README
RMSD.cpp		RMSD.cpp
RMSD.h		RMSD.h
Smallmolecule.cpp		Smallmolecule.cpp
Smallmolecule.h		Smallmolecule.h
main.cpp		main.cpp

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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