Get Example Molecule — get_example_molecule • raymolecule

Loads the structure of the built-in molecules. All SDF files obtained from Pubchem. txt extension only included to pass R CHECK.

get_example_molecule(molecule)

Arguments

molecule: One of the built-in SDF files. These are "benzene", "buckyball", "caffeine", "capsaicin", "cinnemaldehyde", "geraniol", "luciferin", "morphine", "penicillin", "pfoa", "skatole", "tubocurarine_chloride".

Value

List giving the atom locations and the connections between atoms.

Examples

get_example_molecule("benzene")
#> [1] "/home/runner/work/_temp/Library/raymolecule/extdata/benzene.txt"
get_example_molecule("cinnemaldehyde")
#> [1] "/home/runner/work/_temp/Library/raymolecule/extdata/cinnemaldehyde.txt"
get_example_molecule("geraniol")
#> [1] "/home/runner/work/_temp/Library/raymolecule/extdata/geraniol.txt"