Compute MACCS keys as molecular fingerprints — fp_maccs • tidychem

Compute MACCS keys as molecular fingerprints

Usage

fp_maccs(mols, explicit = FALSE)

Arguments

mols: A tidymol object.
explicit: Return the fingerprints as a vector or matrix? Default is FALSE.

Examples

if (FALSE) { # is_installed_rdkit()
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)
}