extractDrugVAdjMa {Rcpi} | R Documentation |
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 |
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.
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named VAdjMat
.
Nan Xiao <https://nanx.me>
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugVAdjMa(mol) head(dat)