Installation

Standard Installation on GNU/Linux

This part describes the standard way to compile and install Mychem on GNU/Linux. You have to check that the header files for the MySQL library and the Open Babel library are installed on your workstation. If they are not installed, the CMake software will raise an error when generating the Makefile. First, extract the appropriate source package. If you are using a command line interface, follow this instructions:

• For the tar gzipped archive:

  $ tar -xfzv mychem-1.0.0.tar.gz
  

• For the zip archive:

  $ unzip mychem-1.0.0.zip
  

CMake can build the libraries and executables into any directory. If the directory contains the source, the build is called in source. In other cases, it is called out of source. CMake strongly recommends and promotes building out of source.

• In source build:

  $ cd mychem-1.0.0
  $ cmake .
  $ make
  $ sudo make install
  

• Build out-of-source (recommended):

  $ cd mychem-1.0.0
  $ mkdir build
  $ cd build
  $ cmake ..
  $ make
  $ sudo make install
  $ cd ..
  

  Note

  The default installation directory can be retrieven with the following command:

  $ mysql_config --plugindir
  /usr/lib/x86_64-linux-gnu/mariadb18/plugin
  

Once the library is installed, the SQL functions are created with the following command:

$ mysql -u user -p < src/mychemdb.sql

Note

On Mac OS X and Windows, another SQL file is used instead of the src/mychemdb.sql file. The name of this file is detailed in the corresponding OS section.

Customized Installation

You can customized the build and installation process by modifying CMake arguments. For example, if you want to change the path of the installation directory:

$ cd /path/to/mychem/build
$ cmake -DCMAKE_INSTALL_PREFIX=/convenient/path ..

If you want to have more details about the compilation process, use the following option for the make command:

$ make VERBOSE=1

Ubuntu specifities

AppArmor is a Linux Security Module and is installed by default on Ubuntu. It permits to confine individual programs to a set of listed files. To configure correctly AppArmor for Mychem, please follow the instructions detailed in the AppArmor section.

Testing the installation

Since v0.5, Mychem includes a test suite. To build and use these programs, you have to set the MySQL connection settings and run the tests. The following example builds Mychem out-of-source and enables testing.

$ cd mychem-1.0.0
$ mkdir build
$ cd build
$ cmake -DMY_HOST=localhost -DMY_USER=user -DMY_PASSWD=passwd ..
$ make
$ make install
$ cd ..

When running the command:

$ cmake -DMY_HOST=localhost -DMY_USER=user -DMY_PASSWD=passwd ..

You will see the following line in the status message:

-- Test module enabled

The program use the mysql database for testing. If the user do not have access to this database, it is possible to set the name of the database by using the -DMY_DB option.

Note

If the user can access MySQL without a password, then you do not need to set the MY_PASSWD parameter. The two other parameters ( MY_HOST and MY_USER) are mandatory.

Note

The password is not stored in a safe location. If you are doing tests on a critical server, please use directly the test executables and do not use the CMake facility to perform the tests ! You can find the test executables in the /path/to/mychem/build/tests directory.

To run the tests, use the command make test. You should see the following results:

Running tests...
Test project mychem-code/build
    Start 1: ConversionTest
1/5 Test #1: ConversionTest ...................   Passed    0.05 sec
    Start 2: HelperTest
2/5 Test #2: HelperTest .......................   Passed    0.00 sec
    Start 3: ModificationTest
3/5 Test #3: ModificationTest .................   Passed    0.01 sec
    Start 4: MolmatchTest
4/5 Test #4: MolmatchTest .....................   Passed    0.04 sec
    Start 5: PropertyTest
5/5 Test #5: PropertyTest .....................   Passed    0.03 sec

100% tests passed, 0 tests failed out of 5

Total Test time (real) =   0.14 sec

The LastTest.log file contains more details about the test results. It can be found in the /path/to/mychem/build/Testing/Temporary directory.

Installation Troubleshooting

Building your application can raise some errors:

• If CMake returns the following error:

  CMake Error: This project requires some variables
  to be set, and cmake can not find them. Please set the following
  variables: OPENBABEL2_INCLUDE_DIR (ADVANCED) OPENBABEL2_LIBRARIES
  (ADVANCED)
  

  It means that CMake did not find Open Babel. If you know where Open Babel is installed on your system, you can tell it to CMake with:

  $ cd /path/to/mychem-1.0.0/build
  $ cmake -DOPENBABEL2_INCLUDE_DIR=/path/to/openbabel/include \
  -DOPENBABEL2_LIBRARIES=/path/to/library ..
  

Installation using Microsoft Visual Studio Express 2005

You can compile Mychem with Microsoft Visual C++ 2005 Express Edition ( MSVC++ ). This software can be downloaded from the Microsoft MSDN Website. To complete the Microsoft Visual C++ software, install the SDK Platform. The instruction are given in the following article. The MySQL package for Windows contains all required libraries and include files for building Mychem. However, Open Babel does not provide such a package. You have to compile Open Babel. It can easily be done with MSVC++ and by following the instructions detailed on the Open Babel Website. The following libraries are necessary for the build of Open Babel. They can be downloaded from the Maintainer’s Home Page of the libxml2 Windows port.

• iconv
• libxml2
• zlib

Once your compilation environment is ready, you can generate the MSVC++ project file with CMake. Launch the CMake GUI and set up the source code directory and the build directory for the binaries.

Then, click on Configure. A window will appear to let you select what build system you want CMake to generate files for. Choose Visual Studio 8 2005 and click on Ok. After some processing, CMake will raise an error window, telling you that some variables are not founded. You will have to set it manually. Press twice the Ok button. Click on the Show Advanced Values checkbox to display the full list of parameters. Find the lines with OPENBABEL2_INCLUDE_DIR, OPENBABEL2_LIBRARIES, MYSQL_INCUDE_DIR, MYSQL_LIBRARIES values. These lines are at the end of the list.

You have to set OPENBABEL2_INCLUDE_DIR to the directory include contained in the Open Babel source directory (i.e., C:/path/to/openbabel/include) and OPENBABEL2_LIBRARIES to the file named OpenBabelDLLD.lib (the library should be located in the C:/path/to/openbabel/windows-vc2005/OpenBabelDLL/Debug directory).

The MYSQL_INCLUDE_DIR and MYSQL_LIBRARIES parameters should be respectively set to C:\Program Files\MySQL\MySQL Server X.Y\include and C:\Program Files\MySQL\MySQL Server X.Y\opt\libmysql.lib, where X.Y is the version of MySQL.

Once the values are set, click on Configure and then on Ok. CMake generates the MSVC++ project file (mychem.sln) and exit.

Once the project file is generated, open it with MSVC++ . The mychem.sln project file should be located at C:/path/to/mychem/build/. Several modules are available for building, however, only mychem-lib is required:

• mychem-lib
• conversion_test
• helper_test
• modification_test
• molmatch_test
• property_test

If you build the debug version of Mychem, the Mychem DLL file is located in the C:/path/to/mychem/build/dir/src/debug directory and is named mychem.dll. You have to copy this DLL file into the MySQL bin directory. Then copy the C:/path/to/openbabel/windows-vc2005/OpenBabelDLL/Debug/OpenBabelDLLD.dll DLL file and all DLL files founded into the openbabel-2.400/windows-vc2005 directory to the MySQL bin directory.

At last, restart MySQL and run the win32 SQL script /path/to/mychem/src/mychemdb_win32.sql.