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Welcome to the VlachosGroupAdditivity wiki!

This package contains capability to load a group additivity scheme of your interest, and estimate molecules' thermodynamic properties. This package uses SMILES string for the canonical description of molecules, and needs RDKIT installed to use. A simple Benson's group additivity example is shown here:

In: from VGA.GroupAdd.Library import GroupLibrary import VGA.ThermoChem lib = GroupLibrary.Load('benson') descriptors = lib.GetDescriptors('C1CO1') print descriptors thermochem = lib.Estimate(descriptors,'thermochem') print thermochem.eval_ND_H(298.15)

Out: defaultdict(<type 'int'>, {'C(C)(H)3': 2}) -34.4280812417