R/302-extractDrugApol.R
extractDrugApol.Rd
Calculate the Sum of the Atomic Polarizabilities Descriptor
extractDrugApol(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 apol
.
Calculates the sum of the atomic polarizabilities (including implicit hydrogens) descriptor. Polarizabilities are taken from http://www.sunysccc.edu/academic/mst/ptable/p-table2.htm.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugApol(mol) head(dat) # }