Monday, November 10, 2008

Major fix in Mychem

A major bug has been fixed into Mychem. Fredrik Wallner has posted the main patch.
In some case, the return value of Mychem functions was blank and no error were raised.
Fredrik Wallner has founded that setting a character at the end of the string to '\0' fixes this issue.

The old code:
const char *inputMol = args->args[0];

The new code:
char *inputMol = (char *) malloc(sizeof(char)*(args->lengths[0]+1));
strncpy(inputMol, args->args[0], args->lengths[0]);
inputMol[args->lengths[0]] = 0;

This indicates that the character string given by MySQL as parameter does not contains the '\0' character at the end.

Many thanks to Fredrik Wallner !

The road is now open to go to the next release (0.6.0)

Saturday, June 14, 2008

Mychem works on Windows XP

After some works on the source files and tuning Microsoft Visual Express C++, I'm proud to announce that Mychem is working on Microsoft Windows XP.

The Microsoft Windows version of Mychem will be released soon. The Mychem documentation will also contain a section about the compilation and the installation of Mychem on Windows XP.

Tuesday, April 08, 2008

New release of Mychem

The version 0.5.5 of Mychem has been released on 2008-04-08. The main changes are:

  • New functions:

    • strip_salts

    • molecule_to_canonical_smiles

    • is_2D

    • is_3D

    • is_chiral

    • number_of_rings

    • number_of_acceptors

    • number_of_donors

    • molpsa

    • molmr

    • mollogp

  • Bug fixes

  • Updated documentation

The Tanimoto function has been enhanced by two methods. The first was to store the
fingerprint as binary string. The second was to implement directly the tanimoto algorithm. Now, the Tanimoto coefficient computation of more than 70.000 entries takes less than 0.4 second on my laptop.

At least, a short article has been published about Pgchem and Mychem on

Friday, February 22, 2008

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.

Tuesday, January 15, 2008

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.