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Compute topological torsions fingerprints.

Usage

fp_torsion(mols)

Arguments

mols

A tidymol object.

Note

The vectorized version of this fingerprint has a dimensionality of millions, which is usually considered too high for direct statistical modeling. Therefore we did not include the option to return the explicit fingerprint matrix here.

Examples

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

fp_torsion(mol)
fp_torsion(mols)
}