public List < IAtomContainer > getTautomers ( IAtomContainer mol ) throws CDKException , CloneNotSupportedException { String opt = "" ; if ( ( flags & KETO_ENOL ) != 0 ) opt += " -KET" ; if ( ( flags & ONE_FIVE_SHIFT ) != 0 ) opt += " -15T" ; InChIGenerator gen = InChIGeneratorFactory . getInstance ( ) . getInChIGenerator ( mol , opt ) ; String inchi = gen . getInchi ( ) ; String aux = gen . getAuxInfo ( ) ; long [ ] amap = new long [ mol . getAtomCount ( ) ] ; InChINumbersTools . parseAuxInfo ( aux , amap ) ; if ( inchi == null ) throw new CDKException ( InChIGenerator . class + " failed to create an InChI for the provided molecule, InChI -> null." ) ; return getTautomers ( mol , inchi , amap ) ; }
Public method to get tautomers for an input molecule based on the InChI which will be calculated by JNI - InChI .