![]() In the case of Debian/Ubuntu % apt-get install mysql-server In the case of CentOS or RedHat-like systems % yum install mysql-server ![]() If you have not installed MySQL server in your system you may download it from MySQL web page or use the packages available for your distribution: MySQL Database Management System installation and setup Contains a full OpenBABEL version with patches to generate fingerprints. Contains the code to peform internal operations. Contains the code to generate 3D fingerprints based on pharmacophoric points. Contains the code to perform analysis of grid generated by CGRID. Contains the code analyze score and evaluate complex energy. Contains the code to perform conformational analysis. Contains the code to perform the docking based on the grids generated by CGRID. Contains the code to generate the grids for docking. Contains the library and the programs to run in the queue system. The structure of directories is the following (where $VSDMIP is your unpacking path by default): To unpack the source distrubution, follow the next steps: $] mkdir $HOME/VSDMIP/ cd $] tar -jxvf vsdmip_1.5.0_source.tbz The order of steps 1-2, 3 and 4 are interchangeable Set up the MySQL server and add a new database.Ĭheck the installation and follow tutorial. The installation order for a VSDMIP system is: If only local installation is desired, you have to install only the client side package which contains everything to perform single docking However, remember that it is perfectly possible to install everything in the same computer, in such case, substitute both computer names by localhost or whatever DNS name your computer has. grids for docking) but the system could have several features available without this access.įrom now on, we will assume that the database management system is installed on a computer named, and all the other software is installed in. The Client and the queue systems should be share storage trough NFS or Samba in order to copy and extract data in some cases (i.e. Whatever the configuration is chosen, direct network access is necessary between clients and server: the database server has to be accessible from queue system hosts and the clients to perform the basic operations. This configuration is only suitable for a limited number of operations and can achieve very poor performance. ![]() Without the queue system and without the database, VSDMIP is still able to perform single docking calculations from a client machine. This configuration will reach the optimum perfomance in both SBVS and LBVS. The database, the queue system and the client in several different machines. ![]() ![]() This configuration have a mixed performace, SBVS may have optimum behaviour while LBVS will suffer from some limitationsĮverything separated. The database management system and the client in one computer and the VS tools in a queue system with several computers. This could lead to a lost of performance except a big number of processors are available in the machine (i.e. Database management system, VS tools and client in the same machine. Several configurations are posible, however the three most common are:Īll in one. A VSDMIP system relies on external VS tools to work. In addition, in this version an improved client version has been included. A VSDMIP system consist of one or more VSDMIP databases managed by a MySQL database management system and the VSDMIP software that coordinates the external VS tools and the necessary databases. VSDMIP can be installed and run either in a single computer, a computer cluster, or a networked set of computers. ![]()
0 Comments
Leave a Reply. |