Descriptor that Calculates the Weighted Path (Molecular ID)
Parsed molucule object.
Logical. Whether the calculating process
should be shown or not, default is
This descriptor calculates the weighted path (molecular ID) described by Randic, characterizing molecular branching. Five descriptors are calculated, based on the implementation in the ADAPT software package. Note that the descriptor is based on identifying all paths between pairs of atoms and so is NP-hard. This means that it can take some time for large, complex molecules.
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns 5 columns named
WTPT.1 - molecular ID
WTPT.2 - molecular ID / number of atoms
WTPT.3 - sum of path lengths starting from heteroatoms
WTPT.4 - sum of path lengths starting from oxygens
WTPT.5 - sum of path lengths starting from nitrogens
Nan Xiao <http://nanx.me>
Randic, M., On molecular identification numbers (1984). Journal of Chemical Information and Computer Science, 24:164-175.
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