R/328-extractDrugIPMolecularLearning.R
extractDrugIPMolecularLearning.Rd
Calculate the Descriptor that Evaluates the Ionization Potential
extractDrugIPMolecularLearning(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 MolIP
.
Calculate the ionization potential of a molecule. The descriptor assumes that explicit hydrogens have been added to the molecules.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugIPMolecularLearning(mol) head(dat) # }