R/344-extractDrugVAdjMa.R
extractDrugVAdjMa.Rd
Descriptor that Calculates the Vertex Adjacency Information of A Molecule
extractDrugVAdjMa(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 one column named VAdjMat
.
Vertex adjacency information (magnitude):
\(1 + \log_2^m\) where \(m\) is the number of heavy-heavy bonds.
If \(m\) is zero, then 0
is returned.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugVAdjMa(mol) head(dat) # }