Topological Descriptor Characterizing the Carbon Connectivity in Terms of Hybridization

Usage

extractDrugCarbonTypes(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 9 columns named C1SP1, C2SP1, C1SP2, C2SP2, C3SP2, C1SP3, C2SP3, C3SP3 and C4SP3.

Details

Calculates the carbon connectivity in terms of hybridization. The function calculates 9 descriptors in the following order:

C1SP1 - triply hound carbon bound to one other carbon
C2SP1 - triply bound carbon bound to two other carbons
C1SP2 - doubly hound carbon bound to one other carbon
C2SP2 - doubly bound carbon bound to two other carbons
C3SP2 - doubly bound carbon bound to three other carbons
C1SP3 - singly bound carbon bound to one other carbon
C2SP3 - singly bound carbon bound to two other carbons
C3SP3 - singly bound carbon bound to three other carbons
C4SP3 - singly bound carbon bound to four other carbons

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 = extractDrugCarbonTypes(mol)
#> Error in evaluateDescriptor(molecules, type = "CarbonTypesDescriptor",     silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error in eval(expr, envir, enclos): object 'dat' not found