Mview?molconvert issue with mixtures

Hi,

I attached a file with mixtures (x Water) in molcecule, if this is converted into SMILES the xH20 is converted into a

single methane molecule. Not sure if this is a bug, but it can happen when performing  legacy format conversions.

So users should be aware that if crystal water is in the molecule it will convert to SDF correclty, but NOT to SMILES.

See file attached.

Tobias

Hi Tobias,

Although I think this is another file, it probably has the same problem: it includes carbon atoms having "x HCl" alias on top of them. Since alias atoms cannot be stored in SMILES format, they are converted to the real atom under the alias. If you want to keep the alias atoms, use CXN SMILES.

Best regards,

Akos