Calculate the Graph Molecular Fingerprints (in Compact Format)
Source:R/373-extractDrugGraph.R
extractDrugGraph.Rd
Calculate the Graph Molecular Fingerprints (in Compact 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
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.
Details
Calculate the graph molecular fingerprints. Similar to the standard type by simply considers connectivity. 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 = extractDrugGraph(mol)
#> Error in eval(expr, envir, enclos): object 'mol' not found
head(fp)# }
#> Error in eval(expr, envir, enclos): object 'fp' not found