Calculate the E-State Molecular Fingerprints (in Complete Format)
Source:R/376-extractDrugEstate.R
extractDrugEstateComplete.Rd
Calculate the E-State Molecular Fingerprints (in Complete Format)
Arguments
- molecules
Parsed molucule object.
- silent
Logical. Whether the calculating process should be shown or not, default is
TRUE
.
Value
An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.
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
fp = extractDrugEstateComplete(mol)
#> Error in eval(expr, envir, enclos): object 'mol' not found
dim(fp)# }
#> Error in eval(expr, envir, enclos): object 'fp' not found