Compute RDKit fingerprints

Compute the Daylight-like fingerprint based on hashing molecular subgraphs defined by RDKit.

Usage

fp_rdkit(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_rdkit(mol)
fp_rdkit(mols)

# get fingerprints matrix
fp_rdkit(mol, explicit = TRUE)
fp_rdkit(mols, explicit = TRUE)
}