extractDrugStandardComplete {Rcpi} | R Documentation |
Calculate the Standard Molecular Fingerprints (in Complete Format)
extractDrugStandardComplete(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 |
Calculate the standard molecular fingerprints. Considers paths of a given length. This is hashed fingerprints, with a default length of 1024.
An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.
Nan Xiao <https://nanx.me>
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugStandardComplete(mol) dim(fp)