Calculate the E-State Molecular Fingerprints (in Compact Format)
Source:R/376-extractDrugEstate.R
extractDrugEstate.Rd
Calculate the E-State Molecular Fingerprints (in Compact Format)
Arguments
- molecules
Parsed molucule object.
- silent
Logical. Whether the calculating process should be shown or not, default is
TRUE
.
Value
A list, each component represents one of the molecules, each element in the component represents the index of which element in the fingerprint is 1. Each component's name is the length of 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 = extractDrugEstate(mol)
#> Error in eval(expr, envir, enclos): object 'mol' not found
head(fp)# }
#> Error in eval(expr, envir, enclos): object 'fp' not found