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set.atom.types

Source: R/atoms.R
set.atom.types.Rd

Set the CDK atom types for all atoms in the molecule.

Usage

set.atom.types(mol)

Arguments

mol

The molecule whose atoms should be typed

Value

Nothing is returned, the molecule is modified in place

Details

Calling this method will overwrite any pre-existing type information. Currently there is no way to choose other atom typing schemes

Author

Rajarshi Guha (rajarshi.guha@gmail.com)