News
- 2008-01-02: new version is online
- 2007-12-10: spanish translation has been added
- 2007-02-28: version 2.0.1 is released
- 2007-02-27: dutch translation has been added
- 2007-02-27: version 2.0.0 is released
The Project
The Chemical Structures Project aims to provide a complete set of 3D molecular structures in CML format.[1] As CML format permits to include more than a simple structure, each file contains also additional informations, like molecular weight, boiling point, melting point or InChI code.[2]
Each structure is generated with Ghemical, a free software for molecular modelling.[3] The final structure is minimized with the MOPAC/PM3 method (v7-1.11).[4] The name used is the IUPAC name. In some case, when the IUPAC name is too long, the common name is preferred. The formula, the mass and the exact mass are computed with OpenBabel, a free software for chemical data file convertion.[5] Melting points and boiling points are values founded in the literature. In the case where the different values given in the literature are not concordent, a mean value is calculated. For each value, an error value is also provided.
You can find further informations about this project on the project's pages (hosted on SourceForge.net).
Online Access
You can access the last version of this project by browsing the following links. The project is using the Jmol applet[6] for 3D visualisation. Therefore, you need to have a working java environment on your computer. The webpages are available in three languages:
Download
You can download either the webpage or the source data on the download area (hosted on SourceForge).
New structure
If you want to request a new structure, simply send me a mail with the name and/or the 2D structure !
License
These files are released under the BSD license. This license permits you to modify any files, and to distribute either the original or the customized file without restriction.
