Tuesday, February 27, 2007

Chemical Structure 2.0 released !

The news. The version 2.0 of Chemical Structures released today. This release has many new features and fixes:
- the project contains 524 structures
- the build system is based on CMake
- the user interface has been improved by using a new html design
- SMILES string is displayed on the molecule page
- Python scripts are used to generate html pages (instead of XSLT)
- name and formula indexes are available
- many bug fixes
- ...


Chemical Structure Project. An online version is available on the following website:

Download. The last version can be downloaded on this page:

About Chemical Structures
. The Chemical Structures project aims to provide a complete set of molecular structures. The version 2.0 contains over 500 structures of organic compounds. In addition to structural data, each file contains complementary informations, like molecular weight, boiling point, melting point or InChI code.
Chemical Structures is part of the Blue Obelisk Data Repository.

Thursday, February 22, 2007

KOpenBabel: a new building block for a chemistry-aware desktop

KOpenBabel is a graphical interface to Open Babel. It permits the conversion of chemical files (more than 70 file formats are supported).
KOpenBabel is divided in three parts:
- KOpenBabel3: a KDE3 interface
- KOpenBabel4: a KDE4 interface
- QOpenBabel: a Qt4 interface

KOpenBabel3 and QOpenBabel are the most advanced projects. Translastions are available in french and german. All basic features are working. Some works are needed on the translation of KOpenBabel4. Each packages are released under the GNU Public License.

QOpenBabel has been successfully compiled on Microsoft Windows XP.

A screenshot of KOpenBabel3

For furthers informations, visit the project website: