Assigns charges to atom types.
- Source code:
- Belongs to CDK module:
- Created on:
setChargesSets initial charges for atom types. +1 for cationic atom types -1 for anionic atom types carboxylic oxygen -0.5 phosphorylic oxygen -0.66 sulfanilic oxygen -0.5 or to formal charge (which must be determined elsewhere or set manually) polycations are not handled by this approach
- AtomContainer with set charges
Exception- Description of the Exception