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) {
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")
}