1. mol2frag: And new argument: isomericSmiles=True 2. mol2frag: Fix the bug that got wrong index (indexes changed even if canonical is set to False) when deal with aromatic complex molecules 3. cleavage, fix the iterative algorithm
0.2.0
1. Identify functional group: atomID and typeID are arranged based on index order in atom and type. 2. mol2frag, modified the code (remove the calling of GetSubstructMatches) 3. mol2frag, fix some substructure decomposition with 'white list'