How to install X-Score?

The X-Score program is written in ANSI C++ language and has been tested on Unix and Linux platforms. After downloading the program package, move it to the directory where you would like the program to be installed. Then, install the program through a three-step procedure.

Step 1: Uncompress the package

You can do this in a Unix / Linux shell as:

gunzip  xscore.tar.gz

tar  -xvf  xscore.tar

Now you will get a directory named as "xscore_v1.1" under your current directory. Under that directory, there are several subdirectories:

• "bin/":              the executable binary code;
• "c++/":            source codes;
• "example/":      an example for practicing X-Score;
• "manual/":        this manual;
• "parameter/":   parameter files;
• "dataset/":        the protein-ligand complex set used for developing X-Score.

Step 2: Compile the source codes

Go into the "c++/" subdirectory and run the compiling script "Makefile" by typing:

make

The script will compile the source codes automatically and generate the executable code "xscore". We strongly recommend that you move the resulting executable code "xscore" to the directory "bin/" and use it from there thereafter. This will prevent the accidental loss of source codes.

Please notice that the default C++ compiler assigned in the "Makefile" script is the SGI MIPS "CC" compiler. If you are using a different C++ compiler on your computer, e.g. "g++", you are supposed to change the first line in the "Makefile" script as "CC = g++". You may also want to add certain flags for compilation to make the executable code more efficient on your computer. What kinds of flags should be used depends on  your compiler and also your computer. Please consult with an expert if you are not sure about what to do.

We have included a copy of pre-compiled, executable code "xscore" under the "bin/" subdirectory. It was compiled on an SGI Octane2/R12000 workstation running IRIX 6.5. You have a good chance to use it directly if you are also using an SGI workstation. Currently we have no plan to provide pre-complied executable codes for Windows/DOS users. Such users are welcome to compile the source codes themselves.

Step 3: Configure the environmental variables

Some environmental variables need to be set so you can run "xscore" anywhere regardless its installation location. If you are using C shell, please add the following lines to the ".cshrc" file under your home directory:

setenv XTOOL_HOME   the_installation_directory_of_X-Score
setenv XTOOL_PARAMETER  $XTOOL_HOME/parameter
setenv XTOOL_BIN  $XTOOL_HOME/bin
set path = ($path  $XTOOL_BIN)

If you are using other types of shell, please add the equivalent contents to your configuration file.

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