Compound input — compounds • lspcheminf

Compounds can be described using character vectors of SMILES, InChI or SMARTS descriptors. For some functions fingerprint input is also accepted.

compounds(
  x,
  fingerprints = NULL,
  descriptor = c("inchi", "smiles", "smarts", "fingerprint")
)

Arguments

x	A character vector of compounds encoded in the given way. Optionally named
fingerprints	Optionally, a character vector of hexadecimal encoded fingerprints
descriptor	Chemical descriptor used for encoding the compounds

A character vector with the appropriate descriptor class set. Can be used as input for other lspcheminf functions.