The last step, from the Joback descriptors to the property prediction was not that complicated and is now available. Cheméo allows you to predict the properties of about 66,000 molecules and chemical using the Joback and Reid property prediction method. This method is not necessarily the best method, but it is one of the most well known.
At the moment it is not yet possible to use the Joback and Reid descriptors and equations to regress your own parameters for you to have your own custom models, but this is planned. Last week I have been experimenting with a high performance computing system to allow instant property prediction with confidence interval with your own models. It will require a couple of weeks to implement it in production, but once done, it should be really interesting, especially for research purposes.
Sep 13, 2010
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