Compute pattern fingerprints, a topological fingerprint optimized for substructure screening
Source:R/fp.R
fp_pattern.Rd
Compute pattern fingerprints, a topological fingerprint optimized for substructure screening
Arguments
- mols
A
tidymol
object.- explicit
Return the fingerprints as a vector or matrix? Default is
FALSE
.
Examples
if (FALSE) {
mol <- parse_smiles("Cc1ccccc1")
mols <- read_smiles(tidychem_example("smi-multiple.smi"))
fp_pattern(mol)
fp_pattern(mols)
fp_pattern(mol, explicit = TRUE)
fp_pattern(mols, explicit = TRUE)
}