Compute all 3D molecular descriptors. — desc

Compute all 3D descriptors available in RDKit.

Usage

desc_3d(mols)

Arguments

mols: A tidymol object.

Note

Since there is some randomization in the conformer generation process, there would be some small numerical differences in the calculated descriptors in each different run.

Examples

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

desc_3d(mol)
desc_3d(mols)
}