Calculate the Hybridization Molecular Fingerprints (in Complete Format)
Source:R/374-extractDrugHybridization.R
extractDrugHybridizationComplete.Rd
Calculate the Hybridization Molecular Fingerprints (in Complete Format)
Arguments
- molecules
Parsed molucule object.
- depth
The search depth. Default is
6
.- size
The length of the fingerprint bit string. Default is
1024
.- 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.
Details
Calculate the hybridization molecular fingerprints. Similar to the standard type, but only consider hybridization state. This is hashed fingerprints, with a default length of 1024.
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 = extractDrugHybridizationComplete(mol)
#> Error in eval(expr, envir, enclos): object 'mol' not found
dim(fp)# }
#> Error in eval(expr, envir, enclos): object 'fp' not found