Calculate Holistic Descriptors Described by Todeschini et al.
Parsed molucule object.
Logical. Whether the calculating process
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Holistic descriptors described by Todeschini et al, the descriptors are based on a number of atom weightings. There are six different possible weightings:
van der Waals volumes
Mulliken atomic electronegativites
E-state values described by Kier and Hall
Currently weighting schemes 1, 2, 3, 4 and 5 are implemented. The weight values are taken from Todeschini et al. and as a result 19 elements are considered. For each weighting scheme we can obtain
11 directional WHIM descriptors (lambda1 .. 3, nu1 .. 2, gamma1 .. 3, eta1 .. 3)
6 non-directional WHIM descriptors (T, A, V, K, G, D)
Though Todeschini et al. mentions that for planar molecules only 8 directional WHIM descriptors are required the current code will return all 11.
A data frame, each row represents one of the molecules, each column represents one feature. This function returns 17 columns:
Each name will have a suffix of the form
the weighting scheme used. Possible values of
Todeschini, R. and Gramatica, P., New 3D Molecular Descriptors: The WHIM theory and QAR Applications, Persepectives in Drug Discovery and Design, 1998, ?:355-380.
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