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VlachosGroup / PythonGroupAdditivity

First-Principles Semi-Empirical (FPSE) Group Additivity (GA) method for estimating thermodynamic properties of molecules
MIT License
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Nitro group #16

Closed l0d0v1c closed 4 years ago

l0d0v1c commented 4 years ago

It seems there is an issue with nitroorganic eg: from pgradd.GroupAdd.Library import GroupLibrary import pgradd.ThermoChem lib = GroupLibrary.Load('BensonGA') descriptors = lib.GetDescriptors("CN+[O-]")

Sub group not assigned: [H]C([H])([H])N+[O-] Atom symbol: N #radicalE: 0 Connectivity: C SINGLE O DOUBLE O SINGLE Occured at atom number 1

Do you know why?

Yours

wittregr commented 4 years ago

Unfortunately, the Benson database is limited. At this time it only supports C, H, and O. The scheme could be extended to support any atoms for which there is additivity data. We have not done this since our work rarely requires additional atoms. The software is open source so you are welcome to contribute to the database.

l0d0v1c commented 3 years ago

thank you. I eventualy did it by deep learning https://www.researchgate.net/project/Formulation-by-deep-learning