View Full Version : Mopac@home

10th September 2010, 07:59 AM
The CADASTER (http://cadaster.eu/) project is an FP7-funded project by the EU that aims to provide a Decision Support System (DSS) to asses the hazard and risk for chemicals belonging to four compound classes. Therefore QSAR (http://en.wikipedia.org/wiki/Quantitative_structure-activity_relationship) models will be developed and validated, as the basic philosophy behind this project is minimizing animal testing, costs, and time. These models need a solid base, which is primarily founded by the knowledge of reliable structures for chemical compounds. The semiempirical quantum chemistry program MOPAC (http://openmopac.net/) can, aside from several other important chemical qualities, provide such structures.


I have not tested it, but it looks promising. :)

10th September 2010, 10:42 AM
They are not exporting XML stats yet :(


But intend to do so shortly :)

10th September 2010, 01:17 PM
There is also currently no work available... :(

10th September 2010, 04:45 PM
There is also currently no work available... :(

From what I understand from their forum posts, they're working like crazy to get the project properly up and running. :)

11th September 2010, 11:28 AM
WTG guys.. Keep the updates coming