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Topological Descriptor Characterizing the Carbon Connectivity in Terms of Hybridization

Source: R/316-extractDrugCarbonTypes.R
extractDrugCarbonTypes.Rd

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: object 'dat' not found