fp_rdkit: Compute RDKit fingerprints

In nanxstats/tidychem: Tidy Chemical Data

Compute RDKit fingerprints

Description

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

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)

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