MoleculeView: wrong structures

[danield5732]

There still seems to be some errors in plotting the molecule structures.

This is chemically unlikely:

This is wrong:

Maybe this is liked to #9

[eselmeister]

The molecule structures are created using CDK and OPSIN. I'll investigate this.

[eselmeister]

An option to type modify the settings and to type in IUPAC names, CAS# and/or SMILES have been added.

Iminostilbene 256-96-2 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 https://pubchem.ncbi.nlm.nih.gov/compound/Iminostilbene#section=InChI-Key

2,2'-Dimethylbiphenyl 605-39-0 CC1=CC=CC=C1C2=CC=CC=C2C https://pubchem.ncbi.nlm.nih.gov/compound/2_2_-Dimethylbiphenyl#section=2D-Structure

2,2'-Dimethylbiphenyl is still rotated.

[danield5732]

Thanks for the improvements and new options!

Just testing: Iminostilbene still has some issues

• SMILES is not calculated for Iminostilbene by Chromatogram Identifier - SMILES Identifier
• Therefore, Iminostilbene still show up with the wrong structure
• If SMILES code is inserted manually it works
• Changing the name to 5H-Dibenz[b,f]azepine or 2,2'-Iminostilbene leads to the right structure

Seems to be a tricky molecule or name :-)

[Mailaender]

https://github.com/OpenChrom/openchrom/pull/105 adds support for Angstrom precise chemical structure data, so this will improve in the near future.