Mychem v0.6.0 is Released !

The version 0.6.0 of Mychem has been released on 2008-12-30. The main changes are:

• New functions:
  
  
  
  • bit_fp_or
  
  
  • bit_fp_count
  
  
  • bit_fp_and
  
  
  • molecule_to_inchi
  
  
  • inchi_to_molecule


• Bug fixes


• Updated documentation


• Molecule type is now MDL Molfile


• Works with Open Babel v2.1.1 and v2.2.0.

Two versions of Mychem are now available:

• Mychem² - Designed for Open Babel v2.1.1.


• Mychem³ - Designed for Open Babel v2.2.0.

Some news about Mychem

Mychem is an Open Source package providing a set of chemical functions for MySQL. These functions are designed to permit you to handle chemical data within a MySQL database.

The last version is v0.4.5 and has been released on 2008-02-18.

There are three major updates in this version:

• The build system has been modified (each module is in a directory)
• Five function have been added to the property module
• The documentation has now a troubleshooting appendix

The development of v0.5.0 has began on 2008-02-19. A new directory has been created for tests. The CTest tool, provided by CMake, is used to perform unit testing. The preliminary tests are working well.

Chemical Structures v2.1

The Chemical Structures is a complete set of molecular structures. The last version (v2.1) contains over 550 structures of organic compounds and has been released on 2008-01-03. In addition to structural data, each file contains complementary informations, like molecular weight, boiling point, melting point or InChI code.

Each structure can be accessed through a web interface. Structure are displayed with the Jmol applet. These html pages contain also Microformat data (InChI and SMILES).

The project has been translated into 5 languages (english, dutch, french, german and spanish) and new languages can be easily added by editing a single file.

The project is actually used in german and french schools.

Mychem 0.2 is out !

Mychem is an extension for MySQL that provides chemical functions. It's based on Open Babel 2 and is distributed under GPL-v2 license. In the current Mychem version, the following functions are supported:
- conversion of chemical files (CML, InChI, SMILES, MDL Mol)
- calculation of some chemical properties (formula, molecular weight)

Other functions, like fingerprint generation or tanimoto calculation are available on the SVN trunk:
svn co https://mychem.svn.sourceforge.net/svnroot/mychem/trunk mychem

The package contains also:
- a short documentation (mychem.docbook)
- MychemAdmin, a graphical interface for creating MySQL chemical database (fig. 1)

Figure 1. MychemAdmin, a chemical database creator