public static void clearAtomConfigurations ( IAtomContainer container ) { for ( IAtom atom : container . atoms ( ) ) { atom . setAtomTypeName ( ( String ) CDKConstants . UNSET ) ; atom . setMaxBondOrder ( ( IBond . Order ) CDKConstants . UNSET ) ; atom . setBondOrderSum ( ( Double ) CDKConstants . UNSET ) ; atom . setCovalentRadius ( ( Double ) CDKConstants . UNSET ) ; atom . setValency ( ( Integer ) CDKConstants . UNSET ) ; atom . setFormalCharge ( ( Integer ) CDKConstants . UNSET ) ; atom . setHybridization ( ( IAtomType . Hybridization ) CDKConstants . UNSET ) ; atom . setFormalNeighbourCount ( ( Integer ) CDKConstants . UNSET ) ; atom . setFlag ( CDKConstants . IS_HYDROGENBOND_ACCEPTOR , false ) ; atom . setFlag ( CDKConstants . IS_HYDROGENBOND_DONOR , false ) ; atom . setProperty ( CDKConstants . CHEMICAL_GROUP_CONSTANT , CDKConstants . UNSET ) ; atom . setFlag ( CDKConstants . ISAROMATIC , false ) ; atom . setProperty ( "org.openscience.cdk.renderer.color" , CDKConstants . UNSET ) ; atom . setExactMass ( ( Double ) CDKConstants . UNSET ) ; } }
This method will reset all atom configuration to UNSET .