fp_pharm2d: Compute 2D pharmacophore fingerprints.
In nanxstats/tidychem: Tidy Chemical Data

fp_pharm2d

R Documentation

Compute 2D pharmacophore fingerprints.

Description

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


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")

nanxstats/tidychem documentation built on Sept. 16, 2024, 9:32 a.m.