|a, +a, +a_gen
||Huckel dearomatization, throwing exception in case of failure.
||Add explicit Hydrogen atoms.
||Remove explicit Hydrogen atoms.
||assigns atom numberings corresponding to the IUPAC name
|V2 or V3
||Force writing V2 or V3 (extended) molfiles. The default format is V2 for simple molecules, V3 if the number of atoms or bonds exceeds 999, in case of reactions with Rgroups or there is enhanced stereo in the molecule.
||When it is applied, the output strictly follows the CTFile format specification (i.e. names longer than 80 characters are omitted)
||Write floating point numbers with maximum precision. Only meaningful for V3 molfiles.
||Set C-C bond length. If XXX is nonzero, then the exported atom coordinates are rescaled by XXX / 1.54. If XXX = 0, then coordinates are not rescaled. Examples: "mol:b0" or "mol:b1.0" (bond lengths are in angstroms), "mol:b1.0a" (set bond length, aromatize). Default: 0.825 in V2 format for 2D molecules, 1.54 (Å units) (which means no rescaling) in any other case.
||Convert to enhanced stereo representation, considering the chiral flag. Only meaningful with option V3. (Chiral centers are grouped into ABS or an AND stereo group, depending on the chiral flag. When the input molecule contained any enhanced stereo labels, the unlabeled stereo centers always will form a new AND group.)
||Convert to enhanced stereo representation, assuming absolute stereochemistry. Only meaningful with option V3. (Chiral centers are grouped into the ABS group. In case the input molecule already contains enhanced stereo labels, the behaviour is similar to the one described at option ec above.)
||Write CHIRAL flag if there are only ABS enhanced stereo labels in the molecule. Only meaningful with option V2.
||Omits the clean operation while exporting 0D molecules into ctfile format with V2 and V3 compatibility (V2 being the default). This clean was introduced in 5.4 because the ctfile format cannot contain stereo information without coordinates.
||mol:omitClean0D or mol:V3omitClean0D
||Write the UTF-8 byte order mark (BOM), if the given or the system's encoding is UTF-8.