Calculate Holistic Descriptors Described by Todeschini et al.
Parsed molucule object.
Logical. Whether the calculating process
should be shown or not, default is
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
Nan Xiao <http://nanx.me>
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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