Compute MACCS keys as molecular fingerprints
Arguments
- mols
A
tidymol
object.- explicit
Return the fingerprints as a vector or matrix? Default is
FALSE
.
Examples
if (FALSE) {
mol <- parse_smiles("Cc1ccccc1")
mols <- read_smiles(tidychem_example("smi-multiple.smi"))
fp_maccs(mol)
fp_maccs(mols)
# get fingerprints matrix
fp_maccs(mol, explicit = TRUE)
fp_maccs(mols, explicit = TRUE)
}