Compute 2D pharmacophore fingerprints. — fp_pharm2d • tidychem

Compute 2D pharmacophore fingerprints.

Usage

fp_pharm2d(mols, type = c("default", "gobbi"))

Arguments

mols: A tidymol object.
type: Type of the fingerprint. "default" uses the chemical features defined by RDKit, "gobbi" uses the set of chemical features feature defined by Gobbi and Poppinger (1998).

Examples

if (FALSE) { # is_installed_rdkit()
mol <- parse_smiles("Cc1ccccc1")
mols <- read_smiles(tidychem_example("smi-multiple.smi"))

fp_pharm2d(mol)
fp_pharm2d(mols)

fp_pharm2d(mol, type = "gobbi")
fp_pharm2d(mols, type = "gobbi")
}