Currently cdxml format is not supported. There are discussion whether rdkit could in future support cdxml, however, native support would probably be welcome.
I've started an AI-assisted branch that adds cdxml support. However, currently aromatic structures are not correctly parsed if they are coded via the cdxmlspecific bond-order 1.5. I've already implemented setting atoms and bonds to aromatic and copied some code from the SMILES parser, where the lowercase 'c' codes aromaticity. But still ring-aromaticity is not correctly recognized.
Maybe, @mojaie , you can help finishing this effort?
Also stereo would probably need some more love, but I wanted to first get the basics running.
Here's the branch https://github.com/hhaensel/MolecularGraph.jl/tree/hh-cdxml
Currently cdxml format is not supported. There are discussion whether rdkit could in future support cdxml, however, native support would probably be welcome.
I've started an AI-assisted branch that adds cdxml support. However, currently aromatic structures are not correctly parsed if they are coded via the cdxmlspecific bond-order 1.5. I've already implemented setting atoms and bonds to aromatic and copied some code from the SMILES parser, where the lowercase 'c' codes aromaticity. But still ring-aromaticity is not correctly recognized.
Maybe, @mojaie , you can help finishing this effort?
Also stereo would probably need some more love, but I wanted to first get the basics running.
Here's the branch https://github.com/hhaensel/MolecularGraph.jl/tree/hh-cdxml