about some properties prediction in Calculator Plugins

User 22c88daf92

02-01-2013 09:56:34

hello!


We use the Calculator Plugins to predict the properties of molecule, but there are still some properties we can't find the API of the document, as following:


1. Highest Occupied Molecular Orbital (HOMO)


2. Lowest Unoccupied Molecular Orbital (LUMO)


3. Aggregator Probability


4.Carcinogencity


5. logS


Is there any java examples?


thanks!

ChemAxon afdac7b783

02-01-2013 15:58:03


Hello,


Unfortunately we have not implemented the listed calculations yet.


At present, we are working on the Solubility calculation; it is planned to be released later in 2013. 


Best wishes, 

Viktoria