public void setMode ( int mode ) { // check arg switch ( mode ) { case MODE_EXACT : case MODE_JCOMPOUNDMAPPER : break ; default : throw new IllegalArgumentException ( "Invalid mode specified!" ) ; } this . mode = mode ; // re-gen atom expressions int numAtoms = mol . getAtomCount ( ) ; for ( int atomIdx = 0 ; atomIdx < numAtoms ; atomIdx ++ ) this . aexpr [ atomIdx ] = encodeAtomExpr ( atomIdx ) ; }
Set the mode of SMARTS substructure selection