R/373-extractDrugGraph.R
extractDrugGraphComplete.Rd
Calculate the Graph Molecular Fingerprints (in Complete Format)
extractDrugGraphComplete(molecules, depth = 6, size = 1024, silent = TRUE)
molecules | Parsed molucule object. |
---|---|
depth | The search depth. Default is |
size | The length of the fingerprint bit string. Default is |
silent | Logical. Whether the calculating process
should be shown or not, default is |
An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.
Calculate the graph molecular fingerprints. Similar to the standard type by simply considers connectivity. This is hashed fingerprints, with a default length of 1024.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugGraphComplete(mol) dim(fp) # }