Calculate the Descriptor that Evaluates the Ionization Potential

Usage

extractDrugIPMolecularLearning(molecules, silent = TRUE)

Arguments

molecules: Parsed molucule object.
silent: Logical. Whether the calculating process should be shown or not, default is TRUE.

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns one column named MolIP.

Details

Calculate the ionization potential of a molecule. The descriptor assumes that explicit hydrogens have been added to the molecules.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
# \donttest{
mol = readMolFromSmi(smi, type = 'mol')
#> Error in parseSmiles(smi): The package "rcdk" is required to parse SMILES
dat = extractDrugIPMolecularLearning(mol)
#> Error in evaluateDescriptor(molecules, type = "IPMolecularLearningDescriptor",     silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error in eval(expr, envir, enclos): object 'dat' not found