{warning} These export options encapsulated functions in a way it caused a multitude of issues. On such a low-level of functions, such as IO, it is not viable to rely on such a high-level functions, such as aromatize or hydrogenize. Because of this, we no longer support these options from version 26.1.0. If these transformations are required, please perform them before initiating an export operation. You can use either our Java API to call these functions (Hydrogenize, Aromatize ) or the related actions in Standardizer or fixers in StructureChecker or our editor, Marvin.
| a, +a, +a_gen | General aromatization. Example: " XXX :a" |
|---|---|
| a_bas | Basic aromatization. Example: " XXX :a_bas" |
| a_loose | Loose aromatization. Example: " XXX :a_loose" |
| a_ambig | Ambiguous aromatization. Example: " XXX :a_ambig" |
| -a, -a_gen | General Dearomatization. Example: " XXX :-a" |
| -a_huckel | Huckel dearomatization. Example: " XXX :-a_huckel" |
| -a_huckel_ex | Huckel dearomatization, throwing exception in case of failure. Example: " XXX :-a_huckel_ex" |
| H, +H | Add explicit Hydrogen atoms. Example: " XXX :H" |
| -H | Remove explicit Hydrogen atoms. Example: " XXX :-H" |
Here, XXX can be any molecule or image format like mrv, mol, smiles, cxsmiles, abbrevgroup, cml, jpeg, png or svg, but aromatization options have no effect on formats which do not store bond orders like cube, pdb and xyz.