R/329-extractDrugKappaShapeIndices.R
extractDrugKappaShapeIndices.Rd
Descriptor that Calculates Kier and Hall Kappa Molecular Shape Indices
extractDrugKappaShapeIndices(molecules, silent = TRUE)
molecules | Parsed molucule object. |
---|---|
silent | Logical. Whether the calculating process
should be shown or not, default is |
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns 3 columns named
Kier1
, Kier2
and Kier3
:
Kier1
- First kappa shape index
Kier2
- Second kappa shape index
Kier3
- Third kappa shape index
Kier and Hall Kappa molecular shape indices compare the molecular graph with minimal and maximal molecular graphs; see http://www.chemcomp.com/Journal_of_CCG/Features/descr.htm#KH for details: "they are intended to capture different aspects of molecular shape. Note that hydrogens are ignored. In the following description, n denotes the number of atoms in the hydrogen suppressed graph, m is the number of bonds in the hydrogen suppressed graph. Also, let p2 denote the number of paths of length 2 and let p3 denote the number of paths of length 3".
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugKappaShapeIndices(mol) head(dat) # }